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CHEMDIV-ZINC04920329

 MMsINC code: MMs00967479
Type: Neutral
Formula: C24H24N4O3
SMILES:   O(C)c1ccc(N2N=C(c3c(n(c4c3cccc4)C)C2=O)C(=O)NC2CCCC2)cc1
InChI:   InChI=1/C24H24N4O3/c1-27-19-10-6-5-9-18(19)20-21(23(29)25-15-7-3-4-8-15)26-28(24(30)22(20)27)16-11-13-17(31-2)14-12-16/h5-6,9-15H,3-4,7-8H2,1-2H3,(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.481 g/mol  logS: -5.42502  SlogP: 3.9694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0585822  Sterimol/B1: 2.24527  Sterimol/B2: 3.45408  Sterimol/B3: 3.58796
  Sterimol/B4: 12.7758  Sterimol/L: 17.2532 
 
 Surface and Volume Properties
  Accessible surface: 695.633  Positive charged surface: 473.709  Negative charged surface: 216.765  Volume: 397.75
  Hydrophobic surface: 625.073  Hydrophilic surface: 70.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.