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CHEMBRIDGE-ZINC02132649

 MMsINC code: MMs00702909
Type: Neutral
Formula: C31H30N2O2
SMILES:   O=C(NC(CNC(=O)C(c1ccccc1)c1ccccc1)C)C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C31H30N2O2/c1-23(33-31(35)29(26-18-10-4-11-19-26)27-20-12-5-13-21-27)22-32-30(34)28(24-14-6-2-7-15-24)25-16-8-3-9-17-25/h2-21,23,28-29H,22H2,1H3,(H,32,34)(H,33,35)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.593 g/mol  logS: -7.20655  SlogP: 5.2715  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198499  Sterimol/B1: 2.22605  Sterimol/B2: 5.04356  Sterimol/B3: 6.43341
  Sterimol/B4: 9.69152  Sterimol/L: 19.1583 
 
 Surface and Volume Properties
  Accessible surface: 750.973  Positive charged surface: 441.51  Negative charged surface: 309.463  Volume: 473.5
  Hydrophobic surface: 685.037  Hydrophilic surface: 65.936
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.