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PUBCHEM-ZINC05739582

 MMsINC code: MMs03367736
Type: Ionized
Formula: C14H16N+
SMILES:   [NH3+]Cc1ccc(cc1)-c1ccc(cc1)C
InChI:   InChI=1/C14H15N/c1-11-2-6-13(7-3-11)14-8-4-12(10-15)5-9-14/h2-9H,10,15H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.4068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.289 g/mol  logS: -3.92571  SlogP: 2.67032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0424951  Sterimol/B1: 2.75634  Sterimol/B2: 3.21401  Sterimol/B3: 3.42777
  Sterimol/B4: 3.66379  Sterimol/L: 15.0242 
 
 Surface and Volume Properties
  Accessible surface: 460.717  Positive charged surface: 306.183  Negative charged surface: 149.389  Volume: 222.5
  Hydrophobic surface: 379.213  Hydrophilic surface: 81.504
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs03367735
PUBCHEM-ZINC05739582