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COMGENEX-ZINC04917998

 MMsINC code: MMs01168488
Type: Neutral
Formula: C24H24N4O3
SMILES:   O=C1N(CCOC)C(=Nc2c1cccc2)C(NC(=O)Nc1c2c(ccc1)cccc2)C
InChI:   InChI=1/C24H24N4O3/c1-16(25-24(30)27-20-13-7-9-17-8-3-4-10-18(17)20)22-26-21-12-6-5-11-19(21)23(29)28(22)14-15-31-2/h3-13,16H,14-15H2,1-2H3,(H2,25,27,30)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.8099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.481 g/mol  logS: -6.27084  SlogP: 4.1822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0688564  Sterimol/B1: 2.05136  Sterimol/B2: 4.54533  Sterimol/B3: 6.4958
  Sterimol/B4: 7.53104  Sterimol/L: 18.6674 
 
 Surface and Volume Properties
  Accessible surface: 704.559  Positive charged surface: 450.089  Negative charged surface: 243.743  Volume: 400.875
  Hydrophobic surface: 613.182  Hydrophilic surface: 91.377
 
 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.