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CHEMDIV-ZINC06750397

 MMsINC code: MMs01013191
Type: Neutral
Formula: C16H19N3O3
SMILES:   O1CCCC1CNC(=O)c1c[nH]nc1-c1ccc(OC)cc1
InChI:   InChI=1/C16H19N3O3/c1-21-12-6-4-11(5-7-12)15-14(10-18-19-15)16(20)17-9-13-3-2-8-22-13/h4-7,10,13H,2-3,8-9H2,1H3,(H,17,20)(H,18,19)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=75.8642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.346 g/mol  logS: -3.10763  SlogP: 1.9941  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0354978  Sterimol/B1: 2.16382  Sterimol/B2: 3.13861  Sterimol/B3: 3.54335
  Sterimol/B4: 9.50211  Sterimol/L: 15.79 
 
 Surface and Volume Properties
  Accessible surface: 566.025  Positive charged surface: 411.201  Negative charged surface: 154.824  Volume: 290
  Hydrophobic surface: 432.32  Hydrophilic surface: 133.705
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.