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AURORAFEINCHEMIE-ZINC04083857

 MMsINC code: MMs00467586
Type: Neutral
Formula: C22H22N4O3
SMILES:   O(C)c1ccccc1C1c2c([nH]c3c2cccc3)C2(N(C1)C(=O)CN(N)C2=O)C
InChI:   InChI=1/C22H22N4O3/c1-22-20-19(14-8-3-5-9-16(14)24-20)15(13-7-4-6-10-17(13)29-2)11-25(22)18(27)12-26(23)21(22)28/h3-10,15,24H,11-12,23H2,1-2H3/t15-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=183.394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.443 g/mol  logS: -4.3731  SlogP: 2.3932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.235668  Sterimol/B1: 2.32345  Sterimol/B2: 5.78231  Sterimol/B3: 6.16102
  Sterimol/B4: 6.20894  Sterimol/L: 13.5242 
 
 Surface and Volume Properties
  Accessible surface: 591.42  Positive charged surface: 378.657  Negative charged surface: 209.078  Volume: 362.875
  Hydrophobic surface: 443.756  Hydrophilic surface: 147.664
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.