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ASINEX-ZINC00894514

 MMsINC code: MMs00210888
Type: Neutral
Formula: C32H24N2O3
SMILES:   O=C1N(C(=O)C2C1C1c3c(C2c2c1cccc2)cccc3)c1ccc(cc1)-c1ccc(NC(=
O)C)cc1
InChI:   InChI=1/C32H24N2O3/c1-18(35)33-21-14-10-19(11-15-21)20-12-16-22(17-13-20)34-31(36)29-27-23-6-2-3-7-24(23)28(30(29)32(34)37)26-9-5-4-8-25(26)27/h2-17,27-30H,1H3,(H,33,35)/t27-,28+,29-,30-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=209.982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 484.555 g/mol  logS: -7.81858  SlogP: 5.7086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0598981  Sterimol/B1: 3.79587  Sterimol/B2: 4.96971  Sterimol/B3: 5.06468
  Sterimol/B4: 6.04734  Sterimol/L: 22.3035 
 
 Surface and Volume Properties
  Accessible surface: 764.672  Positive charged surface: 403.883  Negative charged surface: 350.567  Volume: 456.375
  Hydrophobic surface: 649.388  Hydrophilic surface: 115.284
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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
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Ions/Tautomers related molecules: no related molecules available.