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COMGENEX-ZINC06683011

 MMsINC code: MMs01181168
Type: Neutral
Formula: C23H26N4O3
SMILES:   O=C1NC(=O)N(C=C1C)CC(=O)N(Cc1ncccc1)C(CCc1ccccc1)C
InChI:   InChI=1/C23H26N4O3/c1-17-14-26(23(30)25-22(17)29)16-21(28)27(15-20-10-6-7-13-24-20)18(2)11-12-19-8-4-3-5-9-19/h3-10,13-14,18H,11-12,15-16H2,1-2H3,(H,25,29,30)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.6875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.486 g/mol  logS: -3.41162  SlogP: 3.15347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110369  Sterimol/B1: 3.61682  Sterimol/B2: 4.35622  Sterimol/B3: 5.0347
  Sterimol/B4: 8.87956  Sterimol/L: 17.6766 
 
 Surface and Volume Properties
  Accessible surface: 675.011  Positive charged surface: 408.185  Negative charged surface: 266.826  Volume: 394.75
  Hydrophobic surface: 519.084  Hydrophilic surface: 155.927
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.