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CHEMBRIDGE-ZINC02857842

 MMsINC code: MMs00727834
Type: Neutral
Formula: C23H22N6O4
SMILES:   O=C1N(C)C(=O)N(c2n(cnc12)CC(=O)Nc1cc(NC(=O)c2ccccc2C)ccc1)C
InChI:   InChI=1/C23H22N6O4/c1-14-7-4-5-10-17(14)20(31)26-16-9-6-8-15(11-16)25-18(30)12-29-13-24-19-21(29)27(2)23(33)28(3)22(19)32/h4-11,13H,12H2,1-3H3,(H,25,30)(H,26,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.467 g/mol  logS: -5.12867  SlogP: 2.99072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.07998  Sterimol/B1: 2.40295  Sterimol/B2: 3.15184  Sterimol/B3: 6.1431
  Sterimol/B4: 7.0716  Sterimol/L: 20.6878 
 
 Surface and Volume Properties
  Accessible surface: 718.654  Positive charged surface: 470.515  Negative charged surface: 248.139  Volume: 405.25
  Hydrophobic surface: 565.829  Hydrophilic surface: 152.825
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.