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KEYORGANICS-ZINC04110026

 MMsINC code: MMs02124505
Type: Neutral
Formula: C18H22N4O3
SMILES:   O1C(=N\C(=C(\N(C)C)/CN2CCN(CC2)C=O)\C1=O)c1ccccc1
InChI:   InChI=1/C18H22N4O3/c1-20(2)15(12-21-8-10-22(13-23)11-9-21)16-18(24)25-17(19-16)14-6-4-3-5-7-14/h3-7,13H,8-12H2,1-2H3/b16-15-

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Potential Energy
Epot(MMFF94)=117.102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.399 g/mol  logS: -3.26214  SlogP: 0.5372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0812703  Sterimol/B1: 2.91849  Sterimol/B2: 2.98403  Sterimol/B3: 4.59413
  Sterimol/B4: 7.30287  Sterimol/L: 17.4578 
 
 Surface and Volume Properties
  Accessible surface: 581.122  Positive charged surface: 428.595  Negative charged surface: 152.527  Volume: 329.375
  Hydrophobic surface: 455.285  Hydrophilic surface: 125.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02124506
KEYORGANICS-ZINC04110026