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IBS-ZINC00537771

 MMsINC code: MMs01750029
Type: Neutral
Formula: C15H21N3O
SMILES:   O=C1CCCc2nc(ncc12)N1CC(CC(C1)C)C
InChI:   InChI=1/C15H21N3O/c1-10-6-11(2)9-18(8-10)15-16-7-12-13(17-15)4-3-5-14(12)19/h7,10-11H,3-6,8-9H2,1-2H3/t10-,11-/m1/s1

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Potential Energy
Epot(MMFF94)=60.2811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.353 g/mol  logS: -2.69997  SlogP: 2.47787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.079274  Sterimol/B1: 2.30542  Sterimol/B2: 2.56909  Sterimol/B3: 4.11423
  Sterimol/B4: 6.66977  Sterimol/L: 14.1154 
 
 Surface and Volume Properties
  Accessible surface: 494.527  Positive charged surface: 385.519  Negative charged surface: 109.007  Volume: 264.125
  Hydrophobic surface: 390.608  Hydrophilic surface: 103.919
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.