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


PUBCHEM-ZINC01418682

 MMsINC code: MMs02804229
Type: Neutral
Formula: C27H31N3O2
SMILES:   O=C(Nc1c(cccc1C)C)C1(N(C(=O)c2nc3c(cc2)cccc3)CC)CCCCC1
InChI:   InChI=1/C27H31N3O2/c1-4-30(25(31)23-16-15-21-13-6-7-14-22(21)28-23)27(17-8-5-9-18-27)26(32)29-24-19(2)11-10-12-20(24)3/h6-7,10-16H,4-5,8-9,17-18H2,1-3H3,(H,29,32)

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)=216.959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.564 g/mol  logS: -6.2822  SlogP: 5.65534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194835  Sterimol/B1: 2.40393  Sterimol/B2: 5.7056  Sterimol/B3: 6.7563
  Sterimol/B4: 7.43775  Sterimol/L: 16.5033 
 
 Surface and Volume Properties
  Accessible surface: 661.696  Positive charged surface: 408.143  Negative charged surface: 247.857  Volume: 430
  Hydrophobic surface: 618.324  Hydrophilic surface: 43.372
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.