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CHEMBRIDGE-ZINC00200776

 MMsINC code: MMs00595158
Type: Neutral
Formula: C15H21N3O
SMILES:   O=C(NC(C)c1nc2c(n1CCC)cccc2)CC
InChI:   InChI=1/C15H21N3O/c1-4-10-18-13-9-7-6-8-12(13)17-15(18)11(3)16-14(19)5-2/h6-9,11H,4-5,10H2,1-3H3,(H,16,19)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=18.3142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.353 g/mol  logS: -2.74186  SlogP: 3.3954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135774  Sterimol/B1: 1.98803  Sterimol/B2: 3.02276  Sterimol/B3: 4.9876
  Sterimol/B4: 9.23833  Sterimol/L: 14.9513 
 
 Surface and Volume Properties
  Accessible surface: 529.846  Positive charged surface: 351.698  Negative charged surface: 178.149  Volume: 274.25
  Hydrophobic surface: 411.753  Hydrophilic surface: 118.093
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.