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AURORAFEINCHEMIE-ZINC02128187

 MMsINC code: MMs00451073
Type: Neutral
Formula: C23H22N4O4
SMILES:   O=C1N(C=Nc2c1cccc2)CCCC(=O)NC(Cc1c2c([nH]c1)cccc2)C(O)=O
InChI:   InChI=1/C23H22N4O4/c28-21(10-5-11-27-14-25-19-9-4-2-7-17(19)22(27)29)26-20(23(30)31)12-15-13-24-18-8-3-1-6-16(15)18/h1-4,6-9,13-14,20,24H,5,10-12H2,(H,26,28)(H,30,31)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.1025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.453 g/mol  logS: -4.35311  SlogP: 2.87577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.087948  Sterimol/B1: 2.51459  Sterimol/B2: 3.59588  Sterimol/B3: 6.27491
  Sterimol/B4: 9.01894  Sterimol/L: 17.7028 
 
 Surface and Volume Properties
  Accessible surface: 697.669  Positive charged surface: 423.789  Negative charged surface: 271.084  Volume: 388.875
  Hydrophobic surface: 473.777  Hydrophilic surface: 223.892
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00451074
AURORAFEINCHEMIE-ZINC02128187