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ASINEX-ZINC00078161

 MMsINC code: MMs00070602
Type: Ionized
Formula: C10H15N2+
SMILES:   [NH2+]1CCc2c(cccc2)C1CN
InChI:   InChI=1/C10H14N2/c11-7-10-9-4-2-1-3-8(9)5-6-12-10/h1-4,10,12H,5-7,11H2/p+1/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.3268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.244 g/mol  logS: -0.97622  SlogP: -0.09863  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0845504  Sterimol/B1: 2.68761  Sterimol/B2: 3.06025  Sterimol/B3: 3.57934
  Sterimol/B4: 5.44097  Sterimol/L: 11.1636 
 
 Surface and Volume Properties
  Accessible surface: 371.268  Positive charged surface: 282.86  Negative charged surface: 88.4076  Volume: 179.625
  Hydrophobic surface: 276.966  Hydrophilic surface: 94.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00070600
ASINEX-ZINC00078161