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ENAMINE-ZINC03275566

 MMsINC code: MMs01345061
Type: Neutral
Formula: C12H18N2O2
SMILES:   o1cccc1C(=O)CN1CCN(CC1)CC
InChI:   InChI=1/C12H18N2O2/c1-2-13-5-7-14(8-6-13)10-11(15)12-4-3-9-16-12/h3-4,9H,2,5-8,10H2,1H3

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Potential Energy
Epot(MMFF94)=73.4698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.288 g/mol  logS: -1.71319  SlogP: 1.0998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0455666  Sterimol/B1: 2.44357  Sterimol/B2: 2.52175  Sterimol/B3: 3.73464
  Sterimol/B4: 5.20265  Sterimol/L: 15.5577 
 
 Surface and Volume Properties
  Accessible surface: 460.895  Positive charged surface: 333.468  Negative charged surface: 127.426  Volume: 224.375
  Hydrophobic surface: 400.246  Hydrophilic surface: 60.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs01345062
ENAMINE-ZINC03275566