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CHEMBRIDGE-ZINC02461399

 MMsINC code: MMs00709459
Type: Tautomer
Formula: C33H28N4O2
SMILES:   O=C(N\C(=C/c1n(nc(c1)-c1ccccc1)-c1ccccc1)\C(=O)NCc1ccccc1)c1
ccc(cc1)C
InChI:   InChI=1/C33H28N4O2/c1-24-17-19-27(20-18-24)32(38)35-31(33(39)34-23-25-11-5-2-6-12-25)22-29-21-30(26-13-7-3-8-14-26)36-37(29)28-15-9-4-10-16-28/h2-22H,23H2,1H3,(H,34,39)(H,35,38)/b31-22+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=184.691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 512.613 g/mol  logS: -8.98668  SlogP: 6.20142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0722173  Sterimol/B1: 3.62111  Sterimol/B2: 4.94025  Sterimol/B3: 7.51469
  Sterimol/B4: 9.32573  Sterimol/L: 20.1698 
 
 Surface and Volume Properties
  Accessible surface: 836.582  Positive charged surface: 446.269  Negative charged surface: 390.313  Volume: 507.625
  Hydrophobic surface: 756.645  Hydrophilic surface: 79.937
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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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Parent related molecule:


MMs00709458
CHEMBRIDGE-ZINC02461399