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CHEMBLOCK-ZINC03146592

 MMsINC code: MMs00537085
Type: Neutral
Formula: C25H24N4O2
SMILES:   O=C(Nc1ccc(cc1)-c1[nH]c2c(n1)cc(NC(=O)\C=C\C=C\C)cc2)\C=C\C=
C\C
InChI:   InChI=1/C25H24N4O2/c1-3-5-7-9-23(30)26-19-13-11-18(12-14-19)25-28-21-16-15-20(17-22(21)29-25)27-24(31)10-8-6-4-2/h3-17H,1-2H3,(H,26,30)(H,27,31)(H,28,29)/b5-3+,6-4+,9-7+,10-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.493 g/mol  logS: -8.81312  SlogP: 5.3715  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0123327  Sterimol/B1: 2.68951  Sterimol/B2: 3.01213  Sterimol/B3: 4.35355
  Sterimol/B4: 5.49408  Sterimol/L: 29.3833 
 
 Surface and Volume Properties
  Accessible surface: 787.092  Positive charged surface: 455.377  Negative charged surface: 331.715  Volume: 413
  Hydrophobic surface: 630.098  Hydrophilic surface: 156.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.