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ASINEX-ZINC00871689

 MMsINC code: MMs00202037
Type: Neutral
Formula: C33H31N3O2
SMILES:   O=C(NC(Cc1c2c([nH]c1)cccc2)C(=O)Nc1c(cccc1C)C)C(c1ccccc1)c1c
cccc1
InChI:   InChI=1/C33H31N3O2/c1-22-12-11-13-23(2)31(22)36-32(37)29(20-26-21-34-28-19-10-9-18-27(26)28)35-33(38)30(24-14-5-3-6-15-24)25-16-7-4-8-17-25/h3-19,21,29-30,34H,20H2,1-2H3,(H,35,38)(H,36,37)/t29-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=178.014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 501.63 g/mol  logS: -7.67158  SlogP: 6.28281  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165917  Sterimol/B1: 2.34026  Sterimol/B2: 6.88819  Sterimol/B3: 7.00899
  Sterimol/B4: 8.30748  Sterimol/L: 18.2611 
 
 Surface and Volume Properties
  Accessible surface: 799.609  Positive charged surface: 470.615  Negative charged surface: 326.35  Volume: 504.25
  Hydrophobic surface: 742.534  Hydrophilic surface: 57.075
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.