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CHEMBRIDGE-ZINC02461399

 MMsINC code: MMs00709458
Type: Neutral
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)=181.03 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: 0.0581587  Sterimol/B1: 1.969  Sterimol/B2: 3.80399  Sterimol/B3: 4.00081
  Sterimol/B4: 13.7978  Sterimol/L: 17.9206 
 
 Surface and Volume Properties
  Accessible surface: 831.608  Positive charged surface: 443.313  Negative charged surface: 388.295  Volume: 509.125
  Hydrophobic surface: 750.511  Hydrophilic surface: 81.097
 
 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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Ions/Tautomers related molecules


MMs00709459
CHEMBRIDGE-ZINC02461399