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COMGENEX-ZINC05074100

 MMsINC code: MMs01172958
Type: Neutral
Formula: C24H28N4O3
SMILES:   O(CCCNC(=O)CCCC(=O)Nc1n(nc(c1)-c1ccccc1)-c1ccccc1)C
InChI:   InChI=1/C24H28N4O3/c1-31-17-9-16-25-23(29)14-8-15-24(30)26-22-18-21(19-10-4-2-5-11-19)27-28(22)20-12-6-3-7-13-20/h2-7,10-13,18H,8-9,14-17H2,1H3,(H,25,29)(H,26,30)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.513 g/mol  logS: -4.92991  SlogP: 3.8008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00881116  Sterimol/B1: 2.72138  Sterimol/B2: 2.84202  Sterimol/B3: 6.84823
  Sterimol/B4: 8.30959  Sterimol/L: 23.5693 
 
 Surface and Volume Properties
  Accessible surface: 787.583  Positive charged surface: 526.221  Negative charged surface: 261.362  Volume: 419.125
  Hydrophobic surface: 684.687  Hydrophilic surface: 102.896
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.