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NCID-ZINC05004565

 MMsINC code: MMs02426790
Type: Neutral
Formula: C11H22N2O
SMILES:   O=C(NC1CC(CCC1C)C(C)C)N
InChI:   InChI=1/C11H22N2O/c1-7(2)9-5-4-8(3)10(6-9)13-11(12)14/h7-10H,4-6H2,1-3H3,(H3,12,13,14)/t8-,9+,10+/m1/s1

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Potential Energy
Epot(MMFF94)=6.7643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.31 g/mol  logS: -2.92889  SlogP: 2.1155  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141277  Sterimol/B1: 2.03892  Sterimol/B2: 2.64674  Sterimol/B3: 4.56826
  Sterimol/B4: 6.31212  Sterimol/L: 12.2359 
 
 Surface and Volume Properties
  Accessible surface: 420.983  Positive charged surface: 308.819  Negative charged surface: 112.163  Volume: 216
  Hydrophobic surface: 246.051  Hydrophilic surface: 174.932
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.