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ACROSORGANICS-ZINC00155131

 MMsINC code: MMs00005049
Type: Ionized
Formula: C14H17N2+
SMILES:   [NH3+]C(C(N)c1ccccc1)c1ccccc1
InChI:   InChI=1/C14H16N2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13-14H,15-16H2/p+1/t13-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.5372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.304 g/mol  logS: -2.48467  SlogP: 1.8606  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113519  Sterimol/B1: 3.14439  Sterimol/B2: 3.21661  Sterimol/B3: 3.24762
  Sterimol/B4: 5.1411  Sterimol/L: 13.7427 
 
 Surface and Volume Properties
  Accessible surface: 445.872  Positive charged surface: 286.541  Negative charged surface: 159.332  Volume: 233.125
  Hydrophobic surface: 355.205  Hydrophilic surface: 90.667
 
 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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Parent related molecule:


MMs00005047
ACROSORGANICS-ZINC00155131