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CHEMDIV-ZINC00201014

 MMsINC code: MMs00838413
Type: Neutral
Formula: C15H21N3O
SMILES:   O=C(NCCc1nc2c(n1C(C)C)cccc2)CC
InChI:   InChI=1/C15H21N3O/c1-4-15(19)16-10-9-14-17-12-7-5-6-8-13(12)18(14)11(2)3/h5-8,11H,4,9-10H2,1-3H3,(H,16,19)

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Potential Energy
Epot(MMFF94)=31.216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.353 g/mol  logS: -2.60156  SlogP: 2.78137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0782879  Sterimol/B1: 2.43233  Sterimol/B2: 4.48804  Sterimol/B3: 4.87674
  Sterimol/B4: 5.33173  Sterimol/L: 16.3296 
 
 Surface and Volume Properties
  Accessible surface: 526.635  Positive charged surface: 351.707  Negative charged surface: 174.928  Volume: 273.75
  Hydrophobic surface: 392.352  Hydrophilic surface: 134.283
 
 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.