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PUBCHEM-ZINC03593061

 MMsINC code: MMs03018156
Type: Neutral
Formula: C13H22N2O
SMILES:   O=C(N)C(N)CC12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C13H22N2O/c14-11(12(15)16)7-13-4-8-1-9(5-13)3-10(2-8)6-13/h8-11H,1-7,14H2,(H2,15,16)/t8-,9+,10-,11-,13-/m1/s1

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Potential Energy
Epot(MMFF94)=70.4707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.332 g/mol  logS: -4.4203  SlogP: 1.4055  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.229167  Sterimol/B1: 2.53781  Sterimol/B2: 3.46829  Sterimol/B3: 4.31753
  Sterimol/B4: 5.35281  Sterimol/L: 11.8566 
 
 Surface and Volume Properties
  Accessible surface: 419.294  Positive charged surface: 336.365  Negative charged surface: 82.9291  Volume: 225.75
  Hydrophobic surface: 277.28  Hydrophilic surface: 142.014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03018157
PUBCHEM-ZINC03593061