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PUBCHEM-ZINC05763206

 MMsINC code: MMs03376467
Type: Ionized
Formula: C15H20N2+2
SMILES:   [NH3+]Cc1ccc(cc1)-c1cc(ccc1)CC[NH3+]
InChI:   InChI=1/C15H18N2/c16-9-8-12-2-1-3-15(10-12)14-6-4-13(11-17)5-7-14/h1-7,10H,8-9,11,16-17H2/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.0808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.339 g/mol  logS: -3.15379  SlogP: 1.14627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0529832  Sterimol/B1: 2.558  Sterimol/B2: 2.8831  Sterimol/B3: 3.8277
  Sterimol/B4: 6.70464  Sterimol/L: 15.9897 
 
 Surface and Volume Properties
  Accessible surface: 505.634  Positive charged surface: 383.479  Negative charged surface: 116.476  Volume: 252.5
  Hydrophobic surface: 344.231  Hydrophilic surface: 161.403
 
 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:


MMs03376466
PUBCHEM-ZINC05763206