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PUBCHEM-ZINC01996831

 MMsINC code: MMs02839699
Type: Ionized
Formula: C17H19N2+
SMILES:   [NH+](Cc1ccccc1)(Cc1ccccc1)CCC#N
InChI:   InChI=1/C17H18N2/c18-12-7-13-19(14-16-8-3-1-4-9-16)15-17-10-5-2-6-11-17/h1-6,8-11H,7,13-15H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.3351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.353 g/mol  logS: -3.25913  SlogP: 2.71818  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216042  Sterimol/B1: 2.21772  Sterimol/B2: 3.34543  Sterimol/B3: 4.46047
  Sterimol/B4: 9.41427  Sterimol/L: 12.9504 
 
 Surface and Volume Properties
  Accessible surface: 518.519  Positive charged surface: 313.984  Negative charged surface: 204.535  Volume: 279.875
  Hydrophobic surface: 423.393  Hydrophilic surface: 95.126
 
 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:


MMs02839698
PUBCHEM-ZINC01996831