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CHEMDIV-ZINC06749009

 MMsINC code: MMs01011464
Type: Neutral
Formula: C22H19N3O3
SMILES:   O(CC)c1ccccc1-c1nc2n[nH]c(c2c(c1)C(O)=O)-c1ccc(cc1)C
InChI:   InChI=1/C22H19N3O3/c1-3-28-18-7-5-4-6-15(18)17-12-16(22(26)27)19-20(24-25-21(19)23-17)14-10-8-13(2)9-11-14/h4-12H,3H2,1-2H3,(H,26,27)(H,23,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.412 g/mol  logS: -7.25779  SlogP: 4.69722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0208532  Sterimol/B1: 2.09876  Sterimol/B2: 2.85357  Sterimol/B3: 3.26832
  Sterimol/B4: 8.91281  Sterimol/L: 17.6515 
 
 Surface and Volume Properties
  Accessible surface: 621.632  Positive charged surface: 381.071  Negative charged surface: 230.006  Volume: 355.625
  Hydrophobic surface: 453.848  Hydrophilic surface: 167.784
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs01011465
CHEMDIV-ZINC06749009