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AURORAFEINCHEMIE-ZINC05516578

MMsINC code: MMs00475953

Type: Neutral
Formula: C22H23N3O2
SMILES:   O(C)c1cc2c(n(C)c(C)c2\C=N\NC(=O)C2CC2c2ccccc2)cc1
InChI:   InChI=1/C22H23N3O2/c1-14-20(18-11-16(27-3)9-10-21(18)25(14)2)13-23-24-22(26)19-12-17(19)15-7-5-4-6-8-15/h4-11,13,17,19H,12H2,1-3H3,(H,24,26)/b23-13+/t17-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=109.621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.445 g/mol  logS: -4.12895  SlogP: 4.10832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0277732  Sterimol/B1: 2.74927  Sterimol/B2: 3.99174  Sterimol/B3: 4.05151
  Sterimol/B4: 8.592  Sterimol/L: 20.2558 
 
 Surface and Volume Properties
  Accessible surface: 679.493  Positive charged surface: 437.962  Negative charged surface: 235.716  Volume: 366.25
  Hydrophobic surface: 570.648  Hydrophilic surface: 108.845
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.