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CHEMDIV-ZINC01775854

 MMsINC code: MMs00868098
Type: Neutral
Formula: C24H18N4O3
SMILES:   O=C1N(C(=O)c2c1cccc2)c1ccc(cc1)C(=O)NCCc1[nH]c2c(n1)cccc2
InChI:   InChI=1/C24H18N4O3/c29-22(25-14-13-21-26-19-7-3-4-8-20(19)27-21)15-9-11-16(12-10-15)28-23(30)17-5-1-2-6-18(17)24(28)31/h1-12H,13-14H2,(H,25,29)(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.433 g/mol  logS: -5.98561  SlogP: 3.33597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00967107  Sterimol/B1: 3  Sterimol/B2: 3.07752  Sterimol/B3: 3.34472
  Sterimol/B4: 5.72707  Sterimol/L: 24.1967 
 
 Surface and Volume Properties
  Accessible surface: 701.514  Positive charged surface: 390.199  Negative charged surface: 311.315  Volume: 378.25
  Hydrophobic surface: 545.14  Hydrophilic surface: 156.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.