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CHEMBLOCK-ZINC01424998

 MMsINC code: MMs00520455
Type: Neutral
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)=88.8536 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: 0.012212  Sterimol/B1: 2.88092  Sterimol/B2: 2.91283  Sterimol/B3: 3.54963
  Sterimol/B4: 7.5519  Sterimol/L: 22.2964 
 
 Surface and Volume Properties
  Accessible surface: 690.032  Positive charged surface: 423.521  Negative charged surface: 266.511  Volume: 360.5
  Hydrophobic surface: 591.85  Hydrophilic surface: 98.182
 
 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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Ions/Tautomers related molecules


MMs00520456
CHEMBLOCK-ZINC01424998