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CHEMDIV-ZINC06733049

 MMsINC code: MMs01004565
Type: Neutral
Formula: C22H18N4O3
SMILES:   OC(=O)c1c2c(nc(c1)-c1ccc(NC(=O)C)cc1)n[nH]c2-c1ccc(cc1)C
InChI:   InChI=1/C22H18N4O3/c1-12-3-5-15(6-4-12)20-19-17(22(28)29)11-18(24-21(19)26-25-20)14-7-9-16(10-8-14)23-13(2)27/h3-11H,1-2H3,(H,23,27)(H,28,29)(H,24,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.411 g/mol  logS: -7.08965  SlogP: 4.25692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0193424  Sterimol/B1: 3.2452  Sterimol/B2: 3.68694  Sterimol/B3: 3.85206
  Sterimol/B4: 6.06127  Sterimol/L: 21.1926 
 
 Surface and Volume Properties
  Accessible surface: 648.588  Positive charged surface: 385.984  Negative charged surface: 252.625  Volume: 356.875
  Hydrophobic surface: 441.967  Hydrophilic surface: 206.621
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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


MMs01004566
CHEMDIV-ZINC06733049