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PUBCHEM-ZINC05934425

 MMsINC code: MMs03452194
Type: Ionized
Formula: C15H20N2+2
SMILES:   [NH3+]C(CC([NH3+])c1ccccc1)c1ccccc1
InChI:   InChI=1/C15H18N2/c16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13/h1-10,14-15H,11,16-17H2/p+2/t14-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.5783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.339 g/mol  logS: -2.66205  SlogP: 1.5339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120792  Sterimol/B1: 3.15663  Sterimol/B2: 3.50543  Sterimol/B3: 4.00921
  Sterimol/B4: 4.46186  Sterimol/L: 14.8687 
 
 Surface and Volume Properties
  Accessible surface: 488.283  Positive charged surface: 330.822  Negative charged surface: 157.46  Volume: 252.625
  Hydrophobic surface: 372.845  Hydrophilic surface: 115.438
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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:


MMs03452193
PUBCHEM-ZINC05934425