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AURORAFEINCHEMIE-ZINC05452303

 MMsINC code: MMs00475584
Type: Neutral
Formula: C22H20N4O3
SMILES:   O=C1N(C(Cc2c3c([nH]c2)cccc3)C(=O)NC2CC2)C(=O)Nc2c1cccc2
InChI:   InChI=1/C22H20N4O3/c27-20(24-14-9-10-14)19(11-13-12-23-17-7-3-1-5-15(13)17)26-21(28)16-6-2-4-8-18(16)25-22(26)29/h1-8,12,14,19,23H,9-11H2,(H,24,27)(H,25,29)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.7215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.427 g/mol  logS: -4.67613  SlogP: 3.04547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132716  Sterimol/B1: 2.22084  Sterimol/B2: 4.42007  Sterimol/B3: 5.92509
  Sterimol/B4: 6.8222  Sterimol/L: 14.8673 
 
 Surface and Volume Properties
  Accessible surface: 611.912  Positive charged surface: 362.016  Negative charged surface: 247.1  Volume: 361.625
  Hydrophobic surface: 428.275  Hydrophilic surface: 183.637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.