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CHEMDIV-ZINC06750404

 MMsINC code: MMs01013198
Type: Neutral
Formula: C16H21N3O3
SMILES:   O(C)c1ccc(cc1)-c1n[nH]cc1C(=O)NCCCOCC
InChI:   InChI=1/C16H21N3O3/c1-3-22-10-4-9-17-16(20)14-11-18-19-15(14)12-5-7-13(21-2)8-6-12/h5-8,11H,3-4,9-10H2,1-2H3,(H,17,20)(H,18,19)

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Potential Energy
Epot(MMFF94)=60.7102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.362 g/mol  logS: -3.08423  SlogP: 2.2417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0191716  Sterimol/B1: 2.83349  Sterimol/B2: 2.87434  Sterimol/B3: 5.07952
  Sterimol/B4: 7.26785  Sterimol/L: 18.2107 
 
 Surface and Volume Properties
  Accessible surface: 595.697  Positive charged surface: 437.13  Negative charged surface: 158.566  Volume: 299.625
  Hydrophobic surface: 439.924  Hydrophilic surface: 155.773
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.