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AURORAFEINCHEMIE-ZINC04045383

 MMsINC code: MMs00464454
Type: Neutral
Formula: C23H22N4O4
SMILES:   O(C)c1c(cccc1OC)\C=N\N1CC(=O)N2C(Cc3c([nH]c4c3cccc4)C2)C1=O
InChI:   InChI=1/C23H22N4O4/c1-30-20-9-5-6-14(22(20)31-2)11-24-27-13-21(28)26-12-18-16(10-19(26)23(27)29)15-7-3-4-8-17(15)25-18/h3-9,11,19,25H,10,12-13H2,1-2H3/b24-11+/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=174.452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.453 g/mol  logS: -4.37503  SlogP: 2.58107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0240234  Sterimol/B1: 3.0385  Sterimol/B2: 3.06821  Sterimol/B3: 3.62168
  Sterimol/B4: 7.54957  Sterimol/L: 19.9661 
 
 Surface and Volume Properties
  Accessible surface: 674.615  Positive charged surface: 474.358  Negative charged surface: 195.133  Volume: 387.375
  Hydrophobic surface: 544.972  Hydrophilic surface: 129.643
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.