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PUBCHEM-ZINC06269611

 MMsINC code: MMs03650327
Type: Ionized
Formula: C16H19N2+
SMILES:   [NH2+]1CCC(Cc2ccccc2)C1c1ncccc1
InChI:   InChI=1/C16H18N2/c1-2-6-13(7-3-1)12-14-9-11-18-16(14)15-8-4-5-10-17-15/h1-8,10,14,16,18H,9,11-12H2/p+1/t14-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.0151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.342 g/mol  logS: -2.25208  SlogP: 2.04417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132972  Sterimol/B1: 2.83672  Sterimol/B2: 3.25698  Sterimol/B3: 4.20253
  Sterimol/B4: 6.64237  Sterimol/L: 13.6458 
 
 Surface and Volume Properties
  Accessible surface: 485.965  Positive charged surface: 345.017  Negative charged surface: 140.948  Volume: 258.5
  Hydrophobic surface: 440.442  Hydrophilic surface: 45.523
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03650326
PUBCHEM-ZINC06269611