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PUBCHEM-ZINC05023126

 MMsINC code: MMs03190317
Type: Neutral
Formula: C27H24N2O
SMILES:   O=C(Nc1c2c(ccc1)cccc2)c1ccc(cc1)CN1CCc2c(C1)cccc2
InChI:   InChI=1/C27H24N2O/c30-27(28-26-11-5-9-22-7-3-4-10-25(22)26)23-14-12-20(13-15-23)18-29-17-16-21-6-1-2-8-24(21)19-29/h1-15H,16-19H2,(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.502 g/mol  logS: -7.05597  SlogP: 6.18317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0821754  Sterimol/B1: 2.97893  Sterimol/B2: 4.655  Sterimol/B3: 5.96804
  Sterimol/B4: 6.90627  Sterimol/L: 19.5592 
 
 Surface and Volume Properties
  Accessible surface: 685.186  Positive charged surface: 403.966  Negative charged surface: 270.862  Volume: 396
  Hydrophobic surface: 644.298  Hydrophilic surface: 40.888
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03190318
PUBCHEM-ZINC05023126