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AURORAFEINCHEMIE-ZINC06740942

MMsINC code: MMs00480745

Type: Neutral
Formula: C22H19N3O2
SMILES:   O=C1N(Cc2c1cccc2)C(C(=O)NCc1cccnc1)c1ccccc1
InChI:   InChI=1/C22H19N3O2/c26-21(24-14-16-7-6-12-23-13-16)20(17-8-2-1-3-9-17)25-15-18-10-4-5-11-19(18)22(25)27/h1-13,20H,14-15H2,(H,24,26)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=98.9394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.413 g/mol  logS: -3.99765  SlogP: 3.7234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105283  Sterimol/B1: 2.53262  Sterimol/B2: 3.98448  Sterimol/B3: 4.14771
  Sterimol/B4: 8.41295  Sterimol/L: 18.0036 
 
 Surface and Volume Properties
  Accessible surface: 630.506  Positive charged surface: 383.923  Negative charged surface: 246.583  Volume: 347.5
  Hydrophobic surface: 538.863  Hydrophilic surface: 91.643
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.