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PUBCHEM-ZINC05751986

 MMsINC code: MMs03371241
Type: Ionized
Formula: C14H16N+
SMILES:   [NH3+]Cc1cc(ccc1)-c1cc(ccc1)C
InChI:   InChI=1/C14H15N/c1-11-4-2-6-13(8-11)14-7-3-5-12(9-14)10-15/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)=41.2191 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: 0.069582  Sterimol/B1: 2.53695  Sterimol/B2: 3.7738  Sterimol/B3: 3.98265
  Sterimol/B4: 5.20387  Sterimol/L: 13.3442 
 
 Surface and Volume Properties
  Accessible surface: 446.116  Positive charged surface: 304.761  Negative charged surface: 137.951  Volume: 222.5
  Hydrophobic surface: 366.835  Hydrophilic surface: 79.281
 
 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:


MMs03371240
PUBCHEM-ZINC05751986