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PUBCHEM-ZINC05934221

MMsINC code: MMs03452032

Type: Ionized
Formula: C15H19N2+
SMILES:   [NH3+]C(CC(N)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+1/t14-,15+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=22.8883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.331 g/mol  logS: -2.68644  SlogP: 2.2507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108298  Sterimol/B1: 2.86187  Sterimol/B2: 2.93432  Sterimol/B3: 3.90804
  Sterimol/B4: 4.99614  Sterimol/L: 14.889 
 
 Surface and Volume Properties
  Accessible surface: 481.753  Positive charged surface: 313.332  Negative charged surface: 168.421  Volume: 248.75
  Hydrophobic surface: 394.477  Hydrophilic surface: 87.276
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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MMs03452031
PUBCHEM-ZINC05934221