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ASINEX-ZINC04910451

 MMsINC code: MMs00403529
Type: Neutral
Formula: C10H14N2O2
SMILES:   o1cccc1C(=O)NC1CCNCC1
InChI:   InChI=1/C10H14N2O2/c13-10(9-2-1-7-14-9)12-8-3-5-11-6-4-8/h1-2,7-8,11H,3-6H2,(H,12,13)

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Potential Energy
Epot(MMFF94)=8.71759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.234 g/mol  logS: -1.6019  SlogP: 0.7614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0719995  Sterimol/B1: 3.07947  Sterimol/B2: 3.19319  Sterimol/B3: 3.27038
  Sterimol/B4: 3.54846  Sterimol/L: 13.314 
 
 Surface and Volume Properties
  Accessible surface: 406.594  Positive charged surface: 278.983  Negative charged surface: 127.611  Volume: 191.625
  Hydrophobic surface: 327.784  Hydrophilic surface: 78.81
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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


MMs00403530
ASINEX-ZINC04910451