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IBS-ZINC02440261

 MMsINC code: MMs01865186
Type: Neutral
Formula: C18H17N3O2
SMILES:   Oc1ccccc1-c1[nH]nc(c1)C(=O)NCc1ccc(cc1)C
InChI:   InChI=1/C18H17N3O2/c1-12-6-8-13(9-7-12)11-19-18(23)16-10-15(20-21-16)14-4-2-3-5-17(14)22/h2-10,22H,11H2,1H3,(H,19,23)(H,20,21)

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Potential Energy
Epot(MMFF94)=66.9029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.353 g/mol  logS: -4.39502  SlogP: 3.28712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0330724  Sterimol/B1: 2.87002  Sterimol/B2: 3.18517  Sterimol/B3: 4.26709
  Sterimol/B4: 5.72302  Sterimol/L: 19.6375 
 
 Surface and Volume Properties
  Accessible surface: 588.196  Positive charged surface: 340.23  Negative charged surface: 247.967  Volume: 299.125
  Hydrophobic surface: 437.617  Hydrophilic surface: 150.579
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.