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ENAMINE-ZINC06586908

 MMsINC code: MMs01678742
Type: Neutral
Formula: C24H22N4O3
SMILES:   O(C)c1ncc(NC(=O)CCC2=Nc3c(cccc3)C(=O)N2c2ccc(cc2)C)cc1
InChI:   InChI=1/C24H22N4O3/c1-16-7-10-18(11-8-16)28-21(27-20-6-4-3-5-19(20)24(28)30)12-13-22(29)26-17-9-14-23(31-2)25-15-17/h3-11,14-15H,12-13H2,1-2H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.465 g/mol  logS: -5.24701  SlogP: 4.50792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0305836  Sterimol/B1: 2.01244  Sterimol/B2: 3.3986  Sterimol/B3: 3.53977
  Sterimol/B4: 12.8248  Sterimol/L: 19.8334 
 
 Surface and Volume Properties
  Accessible surface: 707.464  Positive charged surface: 477.287  Negative charged surface: 230.178  Volume: 395.5
  Hydrophobic surface: 605.861  Hydrophilic surface: 101.603
 
 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.