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CHEMDIV-ZINC04919234

 MMsINC code: MMs00967139
Type: Neutral
Formula: C24H26N4O3
SMILES:   O1c2c(-c3n(ncc3C1=O)CC(=O)NCCCN(CC)c1cc(ccc1)C)cccc2
InChI:   InChI=1/C24H26N4O3/c1-3-27(18-9-6-8-17(2)14-18)13-7-12-25-22(29)16-28-23-19-10-4-5-11-21(19)31-24(30)20(23)15-26-28/h4-6,8-11,14-15H,3,7,12-13,16H2,1-2H3,(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.497 g/mol  logS: -5.88763  SlogP: 3.69032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0331589  Sterimol/B1: 2.30414  Sterimol/B2: 2.33891  Sterimol/B3: 4.69163
  Sterimol/B4: 8.82528  Sterimol/L: 19.8607 
 
 Surface and Volume Properties
  Accessible surface: 726.951  Positive charged surface: 463.476  Negative charged surface: 263.475  Volume: 409.375
  Hydrophobic surface: 567.003  Hydrophilic surface: 159.948
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.