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CHEMDIV-ZINC06737679

 MMsINC code: MMs01005924
Type: Neutral
Formula: C24H22N4O3
SMILES:   O(C(=O)c1cc(NC(=O)CCc2nc3cccnc3n2-c2ccccc2)ccc1)CC
InChI:   InChI=1/C24H22N4O3/c1-2-31-24(30)17-8-6-9-18(16-17)26-22(29)14-13-21-27-20-12-7-15-25-23(20)28(21)19-10-4-3-5-11-19/h3-12,15-16H,2,13-14H2,1H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.465 g/mol  logS: -5.95551  SlogP: 4.16847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0758762  Sterimol/B1: 3.56561  Sterimol/B2: 4.72793  Sterimol/B3: 5.7337
  Sterimol/B4: 7.22376  Sterimol/L: 20.999 
 
 Surface and Volume Properties
  Accessible surface: 734.852  Positive charged surface: 473.574  Negative charged surface: 261.278  Volume: 399.25
  Hydrophobic surface: 599.677  Hydrophilic surface: 135.175
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.