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CHEMBRIDGE-ZINC01182061

 MMsINC code: MMs00682472
Type: Neutral
Formula: C29H25N3O3
SMILES:   O(c1cc(ccc1)\C=C(/NC(=O)c1ccc(cc1)C)\C(=O)NCc1ccncc1)c1ccccc
1
InChI:   InChI=1/C29H25N3O3/c1-21-10-12-24(13-11-21)28(33)32-27(29(34)31-20-22-14-16-30-17-15-22)19-23-6-5-9-26(18-23)35-25-7-3-2-4-8-25/h2-19H,20H2,1H3,(H,31,34)(H,32,33)/b27-19+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.537 g/mol  logS: -6.80924  SlogP: 5.53602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.069192  Sterimol/B1: 2.35576  Sterimol/B2: 3.38744  Sterimol/B3: 4.43974
  Sterimol/B4: 12.0552  Sterimol/L: 19.8173 
 
 Surface and Volume Properties
  Accessible surface: 779.435  Positive charged surface: 467.206  Negative charged surface: 312.228  Volume: 456.25
  Hydrophobic surface: 700.478  Hydrophilic surface: 78.957
 
 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: 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.