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PUBCHEM-ZINC01473866

 MMsINC code: MMs02811396
Type: Neutral
Formula: C29H27N5O2
SMILES:   O(C(C)C)c1ccc(cc1C)-c1nn(cc1\C=C(\C(=O)NCc1cccnc1)/C#N)-c1cc
ccc1
InChI:   InChI=1/C29H27N5O2/c1-20(2)36-27-12-11-23(14-21(27)3)28-25(19-34(33-28)26-9-5-4-6-10-26)15-24(16-30)29(35)32-18-22-8-7-13-31-17-22/h4-15,17,19-20H,18H2,1-3H3,(H,32,35)/b24-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 477.568 g/mol  logS: -6.34791  SlogP: 5.5197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0338424  Sterimol/B1: 2.29467  Sterimol/B2: 4.6243  Sterimol/B3: 7.18059
  Sterimol/B4: 9.58799  Sterimol/L: 20.0591 
 
 Surface and Volume Properties
  Accessible surface: 837.093  Positive charged surface: 503.725  Negative charged surface: 333.368  Volume: 473.875
  Hydrophobic surface: 656.551  Hydrophilic surface: 180.542
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.