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ASINEX-ZINC02250583

 MMsINC code: MMs00266332
Type: Neutral
Formula: C19H20N4O2
SMILES:   O=C1N2C(=NC(NCc3ccccc3)=C1\C=N\CCO)C(=CC=C2)C
InChI:   InChI=1/C19H20N4O2/c1-14-6-5-10-23-18(14)22-17(16(19(23)25)13-20-9-11-24)21-12-15-7-3-2-4-8-15/h2-8,10,13,21,24H,9,11-12H2,1H3/b20-13+

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Potential Energy
Epot(MMFF94)=76.3127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.395 g/mol  logS: -3.32876  SlogP: 2.0316  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0715388  Sterimol/B1: 2.36349  Sterimol/B2: 3.37804  Sterimol/B3: 3.84091
  Sterimol/B4: 11.9156  Sterimol/L: 16.1042 
 
 Surface and Volume Properties
  Accessible surface: 626.218  Positive charged surface: 414.151  Negative charged surface: 212.067  Volume: 329.25
  Hydrophobic surface: 502.979  Hydrophilic surface: 123.239
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.