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CHEMDIV-ZINC02721403

 MMsINC code: MMs00886215
Type: Neutral
Formula: C16H23N3O
SMILES:   O=C(NCCc1nc2c(n1C(C)C)cccc2)CCC
InChI:   InChI=1/C16H23N3O/c1-4-7-16(20)17-11-10-15-18-13-8-5-6-9-14(13)19(15)12(2)3/h5-6,8-9,12H,4,7,10-11H2,1-3H3,(H,17,20)

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Potential Energy
Epot(MMFF94)=31.1957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.38 g/mol  logS: -3.11678  SlogP: 3.17147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0601638  Sterimol/B1: 3.00412  Sterimol/B2: 3.92299  Sterimol/B3: 5.07652
  Sterimol/B4: 5.12959  Sterimol/L: 17.4383 
 
 Surface and Volume Properties
  Accessible surface: 552.233  Positive charged surface: 374.024  Negative charged surface: 178.209  Volume: 290.125
  Hydrophobic surface: 416.4  Hydrophilic surface: 135.833
 
 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.