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CHEMDIV-ZINC06808576

 MMsINC code: MMs01036109
Type: Neutral
Formula: C12H18N2O
SMILES:   O=C(NC1CCCC1)C(n1cccc1)C
InChI:   InChI=1/C12H18N2O/c1-10(14-8-4-5-9-14)12(15)13-11-6-2-3-7-11/h4-5,8-11H,2-3,6-7H2,1H3,(H,13,15)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=28.5479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.289 g/mol  logS: -1.17781  SlogP: 2.2034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107458  Sterimol/B1: 1.969  Sterimol/B2: 2.99771  Sterimol/B3: 3.91698
  Sterimol/B4: 5.67362  Sterimol/L: 13.478 
 
 Surface and Volume Properties
  Accessible surface: 448.136  Positive charged surface: 300.906  Negative charged surface: 147.23  Volume: 218.375
  Hydrophobic surface: 376.951  Hydrophilic surface: 71.185
 
 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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Ions/Tautomers related molecules: no related molecules available.