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AURORAFEINCHEMIE-ZINC05163616

 MMsINC code: MMs00472562
Type: Neutral
Formula: C22H19N3O3
SMILES:   O=C1N(Cc2ccccc2)C(=O)C2C1C(N1C2c2c(C=C1)cccc2)C(=O)N
InChI:   InChI=1/C22H19N3O3/c23-20(26)19-17-16(18-15-9-5-4-8-14(15)10-11-24(18)19)21(27)25(22(17)28)12-13-6-2-1-3-7-13/h1-11,16-19H,12H2,(H2,23,26)/t16-,17+,18+,19-/m0/s1

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Potential Energy
Epot(MMFF94)=80.2914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.412 g/mol  logS: -3.96229  SlogP: 2.0448  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.284738  Sterimol/B1: 2.63627  Sterimol/B2: 3.23224  Sterimol/B3: 6.20688
  Sterimol/B4: 8.67772  Sterimol/L: 13.685 
 
 Surface and Volume Properties
  Accessible surface: 572.741  Positive charged surface: 345.63  Negative charged surface: 227.111  Volume: 347.125
  Hydrophobic surface: 443.93  Hydrophilic surface: 128.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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: no related molecules available.