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PUBCHEM-ZINC03686964

 MMsINC code: MMs03041746
Type: Neutral
Formula: C23H24N2O
SMILES:   O(C)c1cc2c([nH]c(-c3cc4c(cc3)cccc4)c2CCCCN)cc1
InChI:   InChI=1/C23H24N2O/c1-26-19-11-12-22-21(15-19)20(8-4-5-13-24)23(25-22)18-10-9-16-6-2-3-7-17(16)14-18/h2-3,6-7,9-12,14-15,25H,4-5,8,13,24H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.5126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.458 g/mol  logS: -6.12815  SlogP: 5.27807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0901904  Sterimol/B1: 3.67992  Sterimol/B2: 4.44125  Sterimol/B3: 4.49753
  Sterimol/B4: 8.18432  Sterimol/L: 18.1635 
 
 Surface and Volume Properties
  Accessible surface: 639.649  Positive charged surface: 432.464  Negative charged surface: 193.189  Volume: 356.625
  Hydrophobic surface: 539.642  Hydrophilic surface: 100.007
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules


MMs03041747
PUBCHEM-ZINC03686964