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NCID-ZINC01573591

 MMsINC code: MMs02232994
Type: Tautomer
Formula: C23H25N3
SMILES:   n1c2c(ccc3c2cc2c(c3)cccc2)c(NCCCN(C)C)cc1C
InChI:   InChI=1/C23H25N3/c1-16-13-22(24-11-6-12-26(2)3)20-10-9-19-14-17-7-4-5-8-18(17)15-21(19)23(20)25-16/h4-5,7-10,13-15H,6,11-12H2,1-3H3,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.474 g/mol  logS: -5.93869  SlogP: 5.21322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0119969  Sterimol/B1: 1.969  Sterimol/B2: 3.10047  Sterimol/B3: 3.12007
  Sterimol/B4: 8.85455  Sterimol/L: 20.6117 
 
 Surface and Volume Properties
  Accessible surface: 649.312  Positive charged surface: 446.934  Negative charged surface: 175.263  Volume: 362.125
  Hydrophobic surface: 624.042  Hydrophilic surface: 25.27
 
 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: 1
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Parent related molecule:


MMs02232993
NCID-ZINC01573591