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CHEMDIV-ZINC00201064

 MMsINC code: MMs00838428
Type: Neutral
Formula: C16H21N3O
SMILES:   O=C(NCCc1nc2c(n1CC=C)cccc2)CCC
InChI:   InChI=1/C16H21N3O/c1-3-7-16(20)17-11-10-15-18-13-8-5-6-9-14(13)19(15)12-4-2/h4-6,8-9H,2-3,7,10-12H2,1H3,(H,17,20)

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Potential Energy
Epot(MMFF94)=34.6626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.364 g/mol  logS: -2.95859  SlogP: 2.94747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.052881  Sterimol/B1: 2.79531  Sterimol/B2: 3.87183  Sterimol/B3: 4.83509
  Sterimol/B4: 5.58202  Sterimol/L: 17.4405 
 
 Surface and Volume Properties
  Accessible surface: 552.375  Positive charged surface: 363.382  Negative charged surface: 188.993  Volume: 285.75
  Hydrophobic surface: 402.316  Hydrophilic surface: 150.059
 
 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.