logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


NCID-ZINC05389828

 MMsINC code: MMs02458049
Type: Neutral
Formula: C30H36N2O3
SMILES:   O(C)c1cc2N(C3C(CCCC3)c2cc1C1(CCCCCc2c1[nH]c1c2cccc1)C(OC)=O)
C
InChI:   InChI=1/C30H36N2O3/c1-32-25-15-9-7-12-20(25)22-17-23(27(34-2)18-26(22)32)30(29(33)35-3)16-10-4-5-13-21-19-11-6-8-14-24(19)31-28(21)30/h6,8,11,14,17-18,20,25,31H,4-5,7,9-10,12-13,15-16H2,1-3H3/t20-,25+,30-/m1/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=242.997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.629 g/mol  logS: -7.02481  SlogP: 6.22807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.218235  Sterimol/B1: 2.5461  Sterimol/B2: 3.28993  Sterimol/B3: 7.72458
  Sterimol/B4: 9.08627  Sterimol/L: 17.0301 
 
 Surface and Volume Properties
  Accessible surface: 728.271  Positive charged surface: 558.321  Negative charged surface: 166.319  Volume: 468.125
  Hydrophobic surface: 698.198  Hydrophilic surface: 30.073
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.