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IBS-ZINC05353644

 MMsINC code: MMs01944213
Type: Neutral
Formula: C22H22N4O3
SMILES:   O=C1N(C(=O)CC1NCCc1c2c([nH]c1)cccc2)c1ccc(cc1)C(=O)NC
InChI:   InChI=1/C22H22N4O3/c1-23-21(28)14-6-8-16(9-7-14)26-20(27)12-19(22(26)29)24-11-10-15-13-25-18-5-3-2-4-17(15)18/h2-9,13,19,24-25H,10-12H2,1H3,(H,23,28)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.5176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.443 g/mol  logS: -3.93139  SlogP: 1.99167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0388708  Sterimol/B1: 3.23006  Sterimol/B2: 3.31765  Sterimol/B3: 4.49678
  Sterimol/B4: 7.08161  Sterimol/L: 21.7436 
 
 Surface and Volume Properties
  Accessible surface: 682.887  Positive charged surface: 430.649  Negative charged surface: 247.942  Volume: 372
  Hydrophobic surface: 500.701  Hydrophilic surface: 182.186
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.