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AURORAFEINCHEMIE-ZINC00943298

 MMsINC code: MMs00447785
Type: Neutral
Formula: C22H21N3O3
SMILES:   O(C(=O)C(NC(=O)Cc1c2c([nH]c1)cccc2)Cc1c2c([nH]c1)cccc2)C
InChI:   InChI=1/C22H21N3O3/c1-28-22(27)20(10-14-12-23-18-8-4-2-6-16(14)18)25-21(26)11-15-13-24-19-9-5-3-7-17(15)19/h2-9,12-13,20,23-24H,10-11H2,1H3,(H,25,26)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.0847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.428 g/mol  logS: -4.40982  SlogP: 3.09214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111014  Sterimol/B1: 2.33334  Sterimol/B2: 3.82657  Sterimol/B3: 4.36461
  Sterimol/B4: 11.2645  Sterimol/L: 15.4878 
 
 Surface and Volume Properties
  Accessible surface: 648.372  Positive charged surface: 408.731  Negative charged surface: 233.421  Volume: 361.875
  Hydrophobic surface: 505.673  Hydrophilic surface: 142.699
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.