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ANALYTICONDISCOVERY-ZINC08297074

 MMsINC code: MMs00039702
Type: Neutral
Formula: C24H20N4O3
SMILES:   O=C1Nc2c(cc(cc2)-c2ccccc2)C(=O)N2C1CC(NC(=O)c1cccnc1)C2
InChI:   InChI=1/C24H20N4O3/c29-22(17-7-4-10-25-13-17)26-18-12-21-23(30)27-20-9-8-16(15-5-2-1-3-6-15)11-19(20)24(31)28(21)14-18/h1-11,13,18,21H,12,14H2,(H,26,29)(H,27,30)/t18-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.449 g/mol  logS: -5.23527  SlogP: 2.7138  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0169371  Sterimol/B1: 3.08475  Sterimol/B2: 3.28487  Sterimol/B3: 3.60743
  Sterimol/B4: 7.70356  Sterimol/L: 21.7527 
 
 Surface and Volume Properties
  Accessible surface: 677.779  Positive charged surface: 397.25  Negative charged surface: 269.458  Volume: 381.875
  Hydrophobic surface: 530.631  Hydrophilic surface: 147.148
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.