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CHEMDIV-ZINC06750255

 MMsINC code: MMs01013032
Type: Neutral
Formula: C16H19N3O3
SMILES:   O(C(=O)c1nccn1CC(=O)Nc1ccc(cc1C)C)CC
InChI:   InChI=1/C16H19N3O3/c1-4-22-16(21)15-17-7-8-19(15)10-14(20)18-13-6-5-11(2)9-12(13)3/h5-9H,4,10H2,1-3H3,(H,18,20)

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Potential Energy
Epot(MMFF94)=69.3044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.346 g/mol  logS: -3.05469  SlogP: 2.58174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105465  Sterimol/B1: 2.37707  Sterimol/B2: 3.66819  Sterimol/B3: 4.74895
  Sterimol/B4: 8.36717  Sterimol/L: 15.5507 
 
 Surface and Volume Properties
  Accessible surface: 576.384  Positive charged surface: 393.005  Negative charged surface: 183.379  Volume: 294.625
  Hydrophobic surface: 465.944  Hydrophilic surface: 110.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.