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ACROSORGANICS-ZINC00120271

 MMsINC code: MMs00004260
Type: Neutral
Formula: C10H15N2+
SMILES:   [NH2+]1CCN(CC1)c1ccccc1
InChI:   InChI=1/C10H14N2/c1-2-4-10(5-3-1)12-8-6-11-7-9-12/h1-5,11H,6-9H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.3076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.244 g/mol  logS: -1.20368  SlogP: 0.07  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0904158  Sterimol/B1: 3.06025  Sterimol/B2: 3.5322  Sterimol/B3: 3.63584
  Sterimol/B4: 3.70979  Sterimol/L: 11.658 
 
 Surface and Volume Properties
  Accessible surface: 375.961  Positive charged surface: 292.862  Negative charged surface: 83.099  Volume: 182.75
  Hydrophobic surface: 308.718  Hydrophilic surface: 67.243
 
 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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Ions/Tautomers related molecules


MMs00004261
ACROSORGANICS-ZINC00120271