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ENAMINE-ZINC02205342

 MMsINC code: MMs01248535
Type: Neutral
Formula: C22H17N3O3
SMILES:   Oc1cc(N\C=C\2/c3c(cccc3)C(=O)N(C/2=O)c2nc(ccc2)C)ccc1
InChI:   InChI=1/C22H17N3O3/c1-14-6-4-11-20(24-14)25-21(27)18-10-3-2-9-17(18)19(22(25)28)13-23-15-7-5-8-16(26)12-15/h2-13,23,26H,1H3/b19-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.396 g/mol  logS: -4.63611  SlogP: 3.73562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0679857  Sterimol/B1: 2.3239  Sterimol/B2: 2.88386  Sterimol/B3: 6.07995
  Sterimol/B4: 10.5208  Sterimol/L: 15.806 
 
 Surface and Volume Properties
  Accessible surface: 630.012  Positive charged surface: 336.803  Negative charged surface: 293.209  Volume: 346.75
  Hydrophobic surface: 512.508  Hydrophilic surface: 117.504
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01248536
ENAMINE-ZINC02205342