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CHEMDIV-ZINC02601776

 MMsINC code: MMs00883463
Type: Neutral
Formula: C15H21N3O
SMILES:   O=C(NCCCc1nc2c(n1CC)cccc2)CC
InChI:   InChI=1/C15H21N3O/c1-3-15(19)16-11-7-10-14-17-12-8-5-6-9-13(12)18(14)4-2/h5-6,8-9H,3-4,7,10-11H2,1-2H3,(H,16,19)

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Potential Energy
Epot(MMFF94)=21.8065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.353 g/mol  logS: -2.47612  SlogP: 2.78137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.060046  Sterimol/B1: 2.68883  Sterimol/B2: 4.0382  Sterimol/B3: 4.55464
  Sterimol/B4: 5.12412  Sterimol/L: 17.3102 
 
 Surface and Volume Properties
  Accessible surface: 530.542  Positive charged surface: 365.701  Negative charged surface: 164.841  Volume: 273.5
  Hydrophobic surface: 414.251  Hydrophilic surface: 116.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.