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NCID-ZINC00279277

 MMsINC code: MMs02213899
Type: Tautomer
Formula: C18H22N2
SMILES:   N1(CCN(CC1)CCc1ccccc1)c1ccccc1
InChI:   InChI=1/C18H22N2/c1-3-7-17(8-4-1)11-12-19-13-15-20(16-14-19)18-9-5-2-6-10-18/h1-10H,11-16H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.388 g/mol  logS: -3.18839  SlogP: 3.05127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0337437  Sterimol/B1: 3.33014  Sterimol/B2: 3.3358  Sterimol/B3: 3.67651
  Sterimol/B4: 3.87578  Sterimol/L: 18.2796 
 
 Surface and Volume Properties
  Accessible surface: 541.016  Positive charged surface: 358.527  Negative charged surface: 182.489  Volume: 289.25
  Hydrophobic surface: 528.64  Hydrophilic surface: 12.376
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs02213898
NCID-ZINC00279277