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CHEMDIV-ZINC04792574

 MMsINC code: MMs00956525
Type: Neutral
Formula: C25H22N4O2
SMILES:   O=C1N(C)C(C(c2c1cccc2)C(=O)Nc1ncccc1)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C25H22N4O2/c1-28-15-19(16-9-5-6-12-20(16)28)23-22(24(30)27-21-13-7-8-14-26-21)17-10-3-4-11-18(17)25(31)29(23)2/h3-15,22-23H,1-2H3,(H,26,27,30)/t22-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.477 g/mol  logS: -4.48481  SlogP: 4.5772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164023  Sterimol/B1: 3.06641  Sterimol/B2: 4.1934  Sterimol/B3: 5.15067
  Sterimol/B4: 8.99152  Sterimol/L: 14.6621 
 
 Surface and Volume Properties
  Accessible surface: 638.918  Positive charged surface: 412.268  Negative charged surface: 224.319  Volume: 392.125
  Hydrophobic surface: 577.754  Hydrophilic surface: 61.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.