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ENAMINE-ZINC03887901

 MMsINC code: MMs01529048
Type: Neutral
Formula: C9H18N2O
SMILES:   O=C(NC1CCCC(C)C1C)N
InChI:   InChI=1/C9H18N2O/c1-6-4-3-5-8(7(6)2)11-9(10)12/h6-8H,3-5H2,1-2H3,(H3,10,11,12)/t6-,7+,8-/m0/s1

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Potential Energy
Epot(MMFF94)=-8.78488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.256 g/mol  logS: -1.89845  SlogP: 1.4794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.273424  Sterimol/B1: 2.5388  Sterimol/B2: 3.35286  Sterimol/B3: 4.06717
  Sterimol/B4: 5.3812  Sterimol/L: 10.767 
 
 Surface and Volume Properties
  Accessible surface: 371.323  Positive charged surface: 273.505  Negative charged surface: 97.8181  Volume: 180.5
  Hydrophobic surface: 226.286  Hydrophilic surface: 145.037
 
 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.