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CHEMBRIDGE-ZINC03682135

 MMsINC code: MMs00754196
Type: Neutral
Formula: C20H27N2+
SMILES:   [NH+]1(CCN(CC1)c1ccccc1)CCC(C)c1ccccc1
InChI:   InChI=1/C20H26N2/c1-18(19-8-4-2-5-9-19)12-13-21-14-16-22(17-15-21)20-10-6-3-7-11-20/h2-11,18H,12-17H2,1H3/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.1147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.45 g/mol  logS: -3.88099  SlogP: 2.5853  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0705139  Sterimol/B1: 2.13906  Sterimol/B2: 4.13729  Sterimol/B3: 4.26215
  Sterimol/B4: 5.95292  Sterimol/L: 18.8245 
 
 Surface and Volume Properties
  Accessible surface: 599.996  Positive charged surface: 418.194  Negative charged surface: 181.802  Volume: 332.125
  Hydrophobic surface: 550.527  Hydrophilic surface: 49.469
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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


MMs00754197
CHEMBRIDGE-ZINC03682135