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PUBCHEM-ZINC05093855

 MMsINC code: MMs03199008
Type: Neutral
Formula: C22H21N5O2
SMILES:   Oc1[nH]c2c(cccc2)c1N=NC(=O)c1[nH]nc(c1)-c1ccc(cc1)CC(C)C
InChI:   InChI=1/C22H21N5O2/c1-13(2)11-14-7-9-15(10-8-14)18-12-19(25-24-18)21(28)27-26-20-16-5-3-4-6-17(16)23-22(20)29/h3-10,12-13,23,29H,11H2,1-2H3,(H,24,25)/b27-26+

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Potential Energy
Epot(MMFF94)=96.3455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.443 g/mol  logS: -6.85196  SlogP: 5.38617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0110681  Sterimol/B1: 2.47134  Sterimol/B2: 3.02763  Sterimol/B3: 4.05055
  Sterimol/B4: 5.50227  Sterimol/L: 23.3555 
 
 Surface and Volume Properties
  Accessible surface: 689.373  Positive charged surface: 389.399  Negative charged surface: 294.316  Volume: 370.375
  Hydrophobic surface: 478.881  Hydrophilic surface: 210.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.