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ASINEX-ZINC04384245

 MMsINC code: MMs00328843
Type: Tautomer
Formula: C10H16N2
SMILES:   n12c(ccc1C)C(NCC2)CC
InChI:   InChI=1/C10H16N2/c1-3-9-10-5-4-8(2)12(10)7-6-11-9/h4-5,9,11H,3,6-7H2,1-2H3/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.3018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.252 g/mol  logS: -0.60674  SlogP: 2.21272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0731481  Sterimol/B1: 2.73524  Sterimol/B2: 3.1386  Sterimol/B3: 3.84347
  Sterimol/B4: 5.07118  Sterimol/L: 11.6257 
 
 Surface and Volume Properties
  Accessible surface: 380.239  Positive charged surface: 279.748  Negative charged surface: 100.491  Volume: 182.125
  Hydrophobic surface: 329.474  Hydrophilic surface: 50.765
 
 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:


MMs00328842
ASINEX-ZINC04384245