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CHEMBLOCK-ZINC01424998

 MMsINC code: MMs00520456
Type: Tautomer
Formula: C23H18N2O3
SMILES:   o1c2c(nc1-c1cc(\N=C/c3ccc(cc3)C(OC)=O)ccc1)cc(cc2)C
InChI:   InChI=1/C23H18N2O3/c1-15-6-11-21-20(12-15)25-22(28-21)18-4-3-5-19(13-18)24-14-16-7-9-17(10-8-16)23(26)27-2/h3-14H,1-2H3/b24-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.408 g/mol  logS: -7.48094  SlogP: 5.34042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0799477  Sterimol/B1: 4.311  Sterimol/B2: 4.75764  Sterimol/B3: 5.13554
  Sterimol/B4: 7.04593  Sterimol/L: 17.488 
 
 Surface and Volume Properties
  Accessible surface: 650.43  Positive charged surface: 415.546  Negative charged surface: 234.884  Volume: 354.25
  Hydrophobic surface: 537.224  Hydrophilic surface: 113.206
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs00520455
CHEMBLOCK-ZINC01424998