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CHEMDIV-ZINC06737972

 MMsINC code: MMs01006247
Type: Neutral
Formula: C19H19N3O3
SMILES:   o1nc2c3c(C(=O)c4c(-c13)cccc4)c(NCC)cc2N(CCO)C
InChI:   InChI=1/C19H19N3O3/c1-3-20-13-10-14(22(2)8-9-23)17-16-15(13)18(24)11-6-4-5-7-12(11)19(16)25-21-17/h4-7,10,20,23H,3,8-9H2,1-2H3

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Potential Energy
Epot(MMFF94)=194.227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.379 g/mol  logS: -4.54894  SlogP: 2.8995  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0504849  Sterimol/B1: 2.0767  Sterimol/B2: 3.09106  Sterimol/B3: 4.05701
  Sterimol/B4: 9.89631  Sterimol/L: 15.4149 
 
 Surface and Volume Properties
  Accessible surface: 576.795  Positive charged surface: 393.707  Negative charged surface: 177.552  Volume: 315.5
  Hydrophobic surface: 425.496  Hydrophilic surface: 151.299
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.