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ASINEX-ZINC04384243

 MMsINC code: MMs00328839
Type: Tautomer
Formula: C9H14N2
SMILES:   n12c(ccc1)C(NCC2)CC
InChI:   InChI=1/C9H14N2/c1-2-8-9-4-3-6-11(9)7-5-10-8/h3-4,6,8,10H,2,5,7H2,1H3/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.3051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.225 g/mol  logS: -0.29335  SlogP: 1.9043  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0921242  Sterimol/B1: 2.81081  Sterimol/B2: 3.025  Sterimol/B3: 3.99806
  Sterimol/B4: 4.98626  Sterimol/L: 10.7063 
 
 Surface and Volume Properties
  Accessible surface: 352.387  Positive charged surface: 257.955  Negative charged surface: 94.4321  Volume: 165.5
  Hydrophobic surface: 290.368  Hydrophilic surface: 62.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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:


MMs00328838
ASINEX-ZINC04384243