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PUBCHEM-ZINC00781534

 MMsINC code: MMs02738125
Type: Neutral
Formula: C29H27N3O3
SMILES:   O(CCn1cc(c2c1cccc2)\C=C(/C(=O)Nc1ccc(OC)cc1)\C#N)c1cc(ccc1C)
C
InChI:   InChI=1/C29H27N3O3/c1-20-8-9-21(2)28(16-20)35-15-14-32-19-23(26-6-4-5-7-27(26)32)17-22(18-30)29(33)31-24-10-12-25(34-3)13-11-24/h4-13,16-17,19H,14-15H2,1-3H3,(H,31,33)/b22-17-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.553 g/mol  logS: -6.96105  SlogP: 6.15782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149266  Sterimol/B1: 4.0819  Sterimol/B2: 6.29587  Sterimol/B3: 6.86016
  Sterimol/B4: 7.32198  Sterimol/L: 17.9807 
 
 Surface and Volume Properties
  Accessible surface: 829.012  Positive charged surface: 516.225  Negative charged surface: 308.574  Volume: 466.5
  Hydrophobic surface: 721.197  Hydrophilic surface: 107.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.