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


AURORAFEINCHEMIE-ZINC04082834

 MMsINC code: MMs00467390
Type: Neutral
Formula: C27H31N3O2
SMILES:   O=C1N(CC(=O)N2CC(c3c([nH]c4c3cccc4)C12C)c1ccc(cc1)C)CCCCC
InChI:   InChI=1/C27H31N3O2/c1-4-5-8-15-29-17-23(31)30-16-21(19-13-11-18(2)12-14-19)24-20-9-6-7-10-22(20)28-25(24)27(30,3)26(29)32/h6-7,9-14,21,28H,4-5,8,15-17H2,1-3H3/t21-,27-/m0/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)=147.512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.564 g/mol  logS: -6.27014  SlogP: 5.00952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145546  Sterimol/B1: 3.03656  Sterimol/B2: 5.92526  Sterimol/B3: 6.39765
  Sterimol/B4: 6.7882  Sterimol/L: 17.7485 
 
 Surface and Volume Properties
  Accessible surface: 702.029  Positive charged surface: 465.495  Negative charged surface: 233.123  Volume: 430.875
  Hydrophobic surface: 603.708  Hydrophilic surface: 98.321
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.