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COMGENEX-ZINC04755688

 MMsINC code: MMs01158184
Type: Neutral
Formula: C21H20N4O3
SMILES:   O(C)c1ccc(NC(=O)N2CC3=C(N=C(NC3=O)c3ccccc3)CC2)cc1
InChI:   InChI=1/C21H20N4O3/c1-28-16-9-7-15(8-10-16)22-21(27)25-12-11-18-17(13-25)20(26)24-19(23-18)14-5-3-2-4-6-14/h2-10H,11-13H2,1H3,(H,22,27)(H,23,24,26)

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Potential Energy
Epot(MMFF94)=60.9564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.416 g/mol  logS: -4.55569  SlogP: 2.7635  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.041338  Sterimol/B1: 2.39756  Sterimol/B2: 3.55798  Sterimol/B3: 5.1949
  Sterimol/B4: 5.56882  Sterimol/L: 21.5683 
 
 Surface and Volume Properties
  Accessible surface: 644.569  Positive charged surface: 420.018  Negative charged surface: 224.55  Volume: 350.25
  Hydrophobic surface: 524.595  Hydrophilic surface: 119.974
 
 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.