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PUBCHEM-ZINC02745134

 MMsINC code: MMs02915297
Type: Neutral
Formula: C14H25N3O
SMILES:   O=C(NCCCn1ccnc1)C(CCCC)CC
InChI:   InChI=1/C14H25N3O/c1-3-5-7-13(4-2)14(18)16-8-6-10-17-11-9-15-12-17/h9,11-13H,3-8,10H2,1-2H3,(H,16,18)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=15.1649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.374 g/mol  logS: -2.72923  SlogP: 2.8722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0487827  Sterimol/B1: 2.20537  Sterimol/B2: 2.95378  Sterimol/B3: 3.60432
  Sterimol/B4: 8.52824  Sterimol/L: 17.1132 
 
 Surface and Volume Properties
  Accessible surface: 558.062  Positive charged surface: 441.403  Negative charged surface: 116.659  Volume: 277.125
  Hydrophobic surface: 447.331  Hydrophilic surface: 110.731
 
 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.