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COMGENEX-ZINC06696112

 MMsINC code: MMs01187841
Type: Neutral
Formula: C22H26N4O2
SMILES:   O(C)c1ccc(-n2nc(CC(C)C)c(C(=O)NCc3ncccc3)c2C)cc1
InChI:   InChI=1/C22H26N4O2/c1-15(2)13-20-21(22(27)24-14-17-7-5-6-12-23-17)16(3)26(25-20)18-8-10-19(28-4)11-9-18/h5-12,15H,13-14H2,1-4H3,(H,24,27)

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Potential Energy
Epot(MMFF94)=95.0476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.476 g/mol  logS: -4.25697  SlogP: 3.97919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0601168  Sterimol/B1: 2.47175  Sterimol/B2: 4.06277  Sterimol/B3: 5.32119
  Sterimol/B4: 8.99518  Sterimol/L: 18.9795 
 
 Surface and Volume Properties
  Accessible surface: 696.581  Positive charged surface: 469.082  Negative charged surface: 227.5  Volume: 383.5
  Hydrophobic surface: 583.06  Hydrophilic surface: 113.521
 
 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.