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PUBCHEM-ZINC01579294

 MMsINC code: MMs02815180
Type: Neutral
Formula: C24H24N4O3
SMILES:   O=C1Nc2c3c4cc(NC(OCCCC)=O)ccc4n(c3ccc2-n2c1ccc2)CC
InChI:   InChI=1/C24H24N4O3/c1-3-5-13-31-24(30)25-15-8-9-17-16(14-15)21-18(27(17)4-2)10-11-19-22(21)26-23(29)20-7-6-12-28(19)20/h6-12,14H,3-5,13H2,1-2H3,(H,25,30)(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.2054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.481 g/mol  logS: -5.70429  SlogP: 5.7858  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0164982  Sterimol/B1: 2.80036  Sterimol/B2: 3.00946  Sterimol/B3: 6.87735
  Sterimol/B4: 7.13951  Sterimol/L: 17.8905 
 
 Surface and Volume Properties
  Accessible surface: 712.76  Positive charged surface: 425.559  Negative charged surface: 274.969  Volume: 398.375
  Hydrophobic surface: 528.812  Hydrophilic surface: 183.948
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.