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CHEMBRIDGE-ZINC04902751

 MMsINC code: MMs00809917
Type: Neutral
Formula: C28H26N2O2
SMILES:   O=C(N1CC(N(CC1C)C(=O)c1c2c(ccc1)cccc2)C)c1c2c(ccc1)cccc2
InChI:   InChI=1/C28H26N2O2/c1-19-17-30(28(32)26-16-8-12-22-10-4-6-14-24(22)26)20(2)18-29(19)27(31)25-15-7-11-21-9-3-5-13-23(21)25/h3-16,19-20H,17-18H2,1-2H3/t19-,20+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=197.068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.528 g/mol  logS: -7.81852  SlogP: 5.3682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0794367  Sterimol/B1: 2.38419  Sterimol/B2: 2.76918  Sterimol/B3: 6.22198
  Sterimol/B4: 7.07095  Sterimol/L: 18.5369 
 
 Surface and Volume Properties
  Accessible surface: 672.842  Positive charged surface: 387.624  Negative charged surface: 267.296  Volume: 414.625
  Hydrophobic surface: 613.319  Hydrophilic surface: 59.523
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.