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PUBCHEM-ZINC06536425

 MMsINC code: MMs03787295
Type: Neutral
Formula: C24H22N4O3
SMILES:   OCC(NC(=O)c1nc2c(cc1)cccc2)C(=O)N1CCc2c([nH]c3c2cccc3)C1
InChI:   InChI=1/C24H22N4O3/c29-14-22(27-23(30)20-10-9-15-5-1-3-7-18(15)25-20)24(31)28-12-11-17-16-6-2-4-8-19(16)26-21(17)13-28/h1-10,22,26,29H,11-14H2,(H,27,30)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.465 g/mol  logS: -4.5311  SlogP: 2.65807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.071611  Sterimol/B1: 3.09624  Sterimol/B2: 3.57097  Sterimol/B3: 5.43315
  Sterimol/B4: 6.36445  Sterimol/L: 21.0216 
 
 Surface and Volume Properties
  Accessible surface: 690.708  Positive charged surface: 417.438  Negative charged surface: 262.903  Volume: 391.375
  Hydrophobic surface: 531.267  Hydrophilic surface: 159.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.