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PUBCHEM-ZINC00237608

 MMsINC code: MMs02643680
Type: Ionized
Formula: C18H23N2+
SMILES:   [NH+]1(CCN(CC1)c1ccccc1)Cc1ccccc1C
InChI:   InChI=1/C18H22N2/c1-16-7-5-6-8-17(16)15-19-11-13-20(14-12-19)18-9-3-2-4-10-18/h2-10H,11-15H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.9017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.396 g/mol  logS: -3.57645  SlogP: 2.16652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0616365  Sterimol/B1: 1.99425  Sterimol/B2: 2.94243  Sterimol/B3: 4.05125
  Sterimol/B4: 6.74816  Sterimol/L: 16.3936 
 
 Surface and Volume Properties
  Accessible surface: 534.133  Positive charged surface: 360.616  Negative charged surface: 173.517  Volume: 296.625
  Hydrophobic surface: 506.735  Hydrophilic surface: 27.398
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs02643679
PUBCHEM-ZINC00237608