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CHEMBRIDGE-ZINC04691445

 MMsINC code: MMs00777260
Type: Ionized
Formula: C14H23N2+
SMILES:   [NH+]1(CCN(CC1)C)Cc1ccc(cc1)CC
InChI:   InChI=1/C14H22N2/c1-3-13-4-6-14(7-5-13)12-16-10-8-15(2)9-11-16/h4-7H,3,8-12H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.3504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.352 g/mol  logS: -2.26781  SlogP: 0.84567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0826278  Sterimol/B1: 3.42649  Sterimol/B2: 3.67866  Sterimol/B3: 4.06954
  Sterimol/B4: 4.14451  Sterimol/L: 16.0516 
 
 Surface and Volume Properties
  Accessible surface: 486.042  Positive charged surface: 399.251  Negative charged surface: 86.791  Volume: 252.875
  Hydrophobic surface: 438.979  Hydrophilic surface: 47.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:


MMs00777258
CHEMBRIDGE-ZINC04691445