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


COMGENEX-ZINC06770317

 MMsINC code: MMs01203476
Type: Neutral
Formula: C23H30N2O3
SMILES:   O(C(=O)C1CCCN(C1)C(=O)c1n(Cc2ccccc2C)c(cc1C)C)CC
InChI:   InChI=1/C23H30N2O3/c1-5-28-23(27)20-11-8-12-24(14-20)22(26)21-17(3)13-18(4)25(21)15-19-10-7-6-9-16(19)2/h6-7,9-10,13,20H,5,8,11-12,14-15H2,1-4H3/t20-/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)=72.146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.504 g/mol  logS: -3.67509  SlogP: 4.14336  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119622  Sterimol/B1: 3.86242  Sterimol/B2: 4.14076  Sterimol/B3: 4.93816
  Sterimol/B4: 7.52999  Sterimol/L: 16.1431 
 
 Surface and Volume Properties
  Accessible surface: 655.764  Positive charged surface: 442.453  Negative charged surface: 213.31  Volume: 394.375
  Hydrophobic surface: 573.515  Hydrophilic surface: 82.249
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.