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IBS-ZINC06664443

 MMsINC code: MMs01963664
Type: Neutral
Formula: C22H22N4O3
SMILES:   O=C1N(C(Cc2c3c([nH]c2)cccc3)C(=O)NCCC)C(=O)Nc2c1cccc2
InChI:   InChI=1/C22H22N4O3/c1-2-11-23-20(27)19(12-14-13-24-17-9-5-3-7-15(14)17)26-21(28)16-8-4-6-10-18(16)25-22(26)29/h3-10,13,19,24H,2,11-12H2,1H3,(H,23,27)(H,25,29)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.3857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.443 g/mol  logS: -4.65273  SlogP: 3.29307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105251  Sterimol/B1: 3.57046  Sterimol/B2: 4.56915  Sterimol/B3: 4.75925
  Sterimol/B4: 6.59453  Sterimol/L: 16.4267 
 
 Surface and Volume Properties
  Accessible surface: 620.27  Positive charged surface: 385.38  Negative charged surface: 231.987  Volume: 365.125
  Hydrophobic surface: 458.769  Hydrophilic surface: 161.501
 
 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.