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PUBCHEM-ZINC05764196

 MMsINC code: MMs03377669
Type: Ionized
Formula: C14H18N2+2
SMILES:   [NH3+]Cc1ccccc1-c1ccc(cc1)C[NH3+]
InChI:   InChI=1/C14H16N2/c15-9-11-5-7-12(8-6-11)14-4-2-1-3-13(14)10-16/h1-8H,9-10,15-16H2/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.7233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.312 g/mol  logS: -3.09232  SlogP: 1.3702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10211  Sterimol/B1: 3.44162  Sterimol/B2: 3.61836  Sterimol/B3: 3.70296
  Sterimol/B4: 6.30459  Sterimol/L: 13.986 
 
 Surface and Volume Properties
  Accessible surface: 465.942  Positive charged surface: 355.792  Negative charged surface: 109.871  Volume: 237.5
  Hydrophobic surface: 316.449  Hydrophilic surface: 149.493
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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:


MMs03377668
PUBCHEM-ZINC05764196