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CHEMDIV-ZINC04184238

 MMsINC code: MMs00931469
Type: Neutral
Formula: C25H22N2O2
SMILES:   O1c2c(C3N(N=C(C3)c3ccccc3)C1c1ccc(OCC=C)cc1)cccc2
InChI:   InChI=1/C25H22N2O2/c1-2-16-28-20-14-12-19(13-15-20)25-27-23(21-10-6-7-11-24(21)29-25)17-22(26-27)18-8-4-3-5-9-18/h2-15,23,25H,1,16-17H2/t23-,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.463 g/mol  logS: -5.75055  SlogP: 5.6847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.078478  Sterimol/B1: 2.38416  Sterimol/B2: 5.08209  Sterimol/B3: 5.78424
  Sterimol/B4: 8.24236  Sterimol/L: 17.7111 
 
 Surface and Volume Properties
  Accessible surface: 671.851  Positive charged surface: 390.567  Negative charged surface: 281.284  Volume: 381.75
  Hydrophobic surface: 583.908  Hydrophilic surface: 87.943
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.