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CHEMDIV-ZINC06750394

 MMsINC code: MMs01013188
Type: Neutral
Formula: C16H21N3O2
SMILES:   O(C)c1ccc(cc1)-c1n[nH]cc1C(=O)NCCC(C)C
InChI:   InChI=1/C16H21N3O2/c1-11(2)8-9-17-16(20)14-10-18-19-15(14)12-4-6-13(21-3)7-5-12/h4-7,10-11H,8-9H2,1-3H3,(H,17,20)(H,18,19)

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Potential Energy
Epot(MMFF94)=63.5359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.363 g/mol  logS: -3.97203  SlogP: 2.8612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0380692  Sterimol/B1: 2.50153  Sterimol/B2: 3.84969  Sterimol/B3: 4.72119
  Sterimol/B4: 7.31412  Sterimol/L: 15.8086 
 
 Surface and Volume Properties
  Accessible surface: 555.979  Positive charged surface: 392.04  Negative charged surface: 163.939  Volume: 292
  Hydrophobic surface: 390.857  Hydrophilic surface: 165.122
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.