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ASINEX-ZINC04458716

 MMsINC code: MMs00338828
Type: Neutral
Formula: C18H17N3O
SMILES:   Oc1cc(ccc1)C1n2nc(cc2-c2cc(ccc2N1)C)C
InChI:   InChI=1/C18H17N3O/c1-11-6-7-16-15(8-11)17-9-12(2)20-21(17)18(19-16)13-4-3-5-14(22)10-13/h3-10,18-19,22H,1-2H3/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=102.431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.354 g/mol  logS: -4.1294  SlogP: 3.94044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173609  Sterimol/B1: 2.55229  Sterimol/B2: 4.06567  Sterimol/B3: 5.17163
  Sterimol/B4: 7.42773  Sterimol/L: 14.1311 
 
 Surface and Volume Properties
  Accessible surface: 533.41  Positive charged surface: 329.371  Negative charged surface: 204.038  Volume: 285.875
  Hydrophobic surface: 437.666  Hydrophilic surface: 95.744
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.