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ENAMINE-ZINC00553943

 MMsINC code: MMs01233036
Type: Neutral
Formula: C19H18N4O2
SMILES:   O(C)c1cc(ccc1)C1n2ncnc2NC(=C1)c1ccc(OC)cc1
InChI:   InChI=1/C19H18N4O2/c1-24-15-8-6-13(7-9-15)17-11-18(23-19(22-17)20-12-21-23)14-4-3-5-16(10-14)25-2/h3-12,18H,1-2H3,(H,20,21,22)/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=106.591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.379 g/mol  logS: -4.63236  SlogP: 3.4468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0720487  Sterimol/B1: 2.6109  Sterimol/B2: 3.54186  Sterimol/B3: 4.48681
  Sterimol/B4: 9.20577  Sterimol/L: 17.111 
 
 Surface and Volume Properties
  Accessible surface: 588.936  Positive charged surface: 408.967  Negative charged surface: 179.968  Volume: 319.625
  Hydrophobic surface: 465.056  Hydrophilic surface: 123.88
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.