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PUBCHEM-ZINC03687313

 MMsINC code: MMs03041948
Type: Neutral
Formula: C20H24N2O
SMILES:   O(CC)c1cc2c([nH]c(-c3ccccc3)c2CCCCN)cc1
InChI:   InChI=1/C20H24N2O/c1-2-23-16-11-12-19-18(14-16)17(10-6-7-13-21)20(22-19)15-8-4-3-5-9-15/h3-5,8-9,11-12,14,22H,2,6-7,10,13,21H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.425 g/mol  logS: -4.57748  SlogP: 4.51497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0632585  Sterimol/B1: 3.39482  Sterimol/B2: 3.53413  Sterimol/B3: 5.79864
  Sterimol/B4: 6.15621  Sterimol/L: 16.9536 
 
 Surface and Volume Properties
  Accessible surface: 614.056  Positive charged surface: 420.021  Negative charged surface: 189.185  Volume: 327.125
  Hydrophobic surface: 494.743  Hydrophilic surface: 119.313
 
 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


MMs03041949
PUBCHEM-ZINC03687313