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ASINEX-ZINC00115761

 MMsINC code: MMs00077264
Type: Neutral
Formula: C12H18N2O2
SMILES:   o1cccc1C(=O)N1CCN(CC1)C(C)C
InChI:   InChI=1/C12H18N2O2/c1-10(2)13-5-7-14(8-6-13)12(15)11-4-3-9-16-11/h3-4,9-10H,5-8H2,1-2H3

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Potential Energy
Epot(MMFF94)=72.8208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.288 g/mol  logS: -1.87774  SlogP: 1.4458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0942165  Sterimol/B1: 3.14953  Sterimol/B2: 3.8598  Sterimol/B3: 3.97132
  Sterimol/B4: 4.15285  Sterimol/L: 14.1743 
 
 Surface and Volume Properties
  Accessible surface: 447.132  Positive charged surface: 306.538  Negative charged surface: 140.593  Volume: 225.125
  Hydrophobic surface: 369.786  Hydrophilic surface: 77.346
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00077265
ASINEX-ZINC00115761