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CHEMDIV-ZINC02943404

 MMsINC code: MMs00895959
Type: Neutral
Formula: C17H21N3O3
SMILES:   O=C1N(N=C(C=C1)c1ccccc1)CC(=O)NCCCOCC
InChI:   InChI=1/C17H21N3O3/c1-2-23-12-6-11-18-16(21)13-20-17(22)10-9-15(19-20)14-7-4-3-5-8-14/h3-5,7-10H,2,6,11-13H2,1H3,(H,18,21)

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Potential Energy
Epot(MMFF94)=82.4418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.373 g/mol  logS: -3.46191  SlogP: 1.3319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0311568  Sterimol/B1: 3.10016  Sterimol/B2: 3.51207  Sterimol/B3: 4.30169
  Sterimol/B4: 6.41535  Sterimol/L: 20.2641 
 
 Surface and Volume Properties
  Accessible surface: 611.375  Positive charged surface: 411.457  Negative charged surface: 199.918  Volume: 311.875
  Hydrophobic surface: 484.898  Hydrophilic surface: 126.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.