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PUBCHEM-ZINC00513477

 MMsINC code: MMs02697154
Type: Neutral
Formula: C14H21N3O
SMILES:   OCC(Nc1nc2c(n1CCC)cccc2)CC
InChI:   InChI=1/C14H21N3O/c1-3-9-17-13-8-6-5-7-12(13)16-14(17)15-11(4-2)10-18/h5-8,11,18H,3-4,9-10H2,1-2H3,(H,15,16)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=34.3275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.342 g/mol  logS: -2.95221  SlogP: 2.8955  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0983618  Sterimol/B1: 2.15959  Sterimol/B2: 3.28447  Sterimol/B3: 3.31616
  Sterimol/B4: 9.3447  Sterimol/L: 12.8436 
 
 Surface and Volume Properties
  Accessible surface: 498.603  Positive charged surface: 359.573  Negative charged surface: 139.03  Volume: 260.5
  Hydrophobic surface: 396.359  Hydrophilic surface: 102.244
 
 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: no related molecules available.