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PUBCHEM-ZINC02336213

 MMsINC code: MMs02885347
Type: Neutral
Formula: C32H33N3O3
SMILES:   O(CC(=O)N1CCc2c1cccc2)c1cc2c(N(CC(=O)N3CCc4c3cccc4)C(C=C2C)(
C)C)cc1
InChI:   InChI=1/C32H33N3O3/c1-22-19-32(2,3)35(20-30(36)33-16-14-23-8-4-6-10-27(23)33)29-13-12-25(18-26(22)29)38-21-31(37)34-17-15-24-9-5-7-11-28(24)34/h4-13,18-19H,14-17,20-21H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=258.547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 507.634 g/mol  logS: -7.12433  SlogP: 5.24584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116853  Sterimol/B1: 2.23033  Sterimol/B2: 2.33484  Sterimol/B3: 7.01698
  Sterimol/B4: 10.2665  Sterimol/L: 19.1168 
 
 Surface and Volume Properties
  Accessible surface: 821.806  Positive charged surface: 528.615  Negative charged surface: 293.19  Volume: 500.75
  Hydrophobic surface: 719.535  Hydrophilic surface: 102.271
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.