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COMGENEX-ZINC04572294

 MMsINC code: MMs01147583
Type: Neutral
Formula: C22H26N4O3
SMILES:   O=C1N(CCOC)C(=Nc2c1cccc2)C(NC(=O)Nc1ccc(cc1)CC)C
InChI:   InChI=1/C22H26N4O3/c1-4-16-9-11-17(12-10-16)24-22(28)23-15(2)20-25-19-8-6-5-7-18(19)21(27)26(20)13-14-29-3/h5-12,15H,4,13-14H2,1-3H3,(H2,23,24,28)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.0796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.475 g/mol  logS: -5.3821  SlogP: 3.59137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0747859  Sterimol/B1: 4.12956  Sterimol/B2: 4.67804  Sterimol/B3: 5.87242
  Sterimol/B4: 6.1783  Sterimol/L: 19.7546 
 
 Surface and Volume Properties
  Accessible surface: 700.888  Positive charged surface: 485.252  Negative charged surface: 215.636  Volume: 386
  Hydrophobic surface: 573.98  Hydrophilic surface: 126.908
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.