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PUBCHEM-ZINC01548439

 MMsINC code: MMs02814206
Type: Neutral
Formula: C23H26N2O
SMILES:   Oc1cc2c([nH]cc2CCCCN2CCC(=CC2)c2ccccc2)cc1
InChI:   InChI=1/C23H26N2O/c26-21-9-10-23-22(16-21)20(17-24-23)8-4-5-13-25-14-11-19(12-15-25)18-6-2-1-3-7-18/h1-3,6-7,9-11,16-17,24,26H,4-5,8,12-15H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.474 g/mol  logS: -3.96336  SlogP: 4.98547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0352831  Sterimol/B1: 2.4931  Sterimol/B2: 4.60246  Sterimol/B3: 4.68721
  Sterimol/B4: 5.32888  Sterimol/L: 20.9823 
 
 Surface and Volume Properties
  Accessible surface: 669.26  Positive charged surface: 452.818  Negative charged surface: 211.83  Volume: 363
  Hydrophobic surface: 553.893  Hydrophilic surface: 115.367
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02814207
PUBCHEM-ZINC01548439