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CHEMDIV-ZINC06817481

 MMsINC code: MMs01040989
Type: Neutral
Formula: C24H27N3O4
SMILES:   O1Cc2c(n(nc2C(=O)NCCc2cc(OCC)c(OCC)cc2)C)-c2c1cccc2
InChI:   InChI=1/C24H27N3O4/c1-4-29-20-11-10-16(14-21(20)30-5-2)12-13-25-24(28)22-18-15-31-19-9-7-6-8-17(19)23(18)27(3)26-22/h6-11,14H,4-5,12-13,15H2,1-3H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.98 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.497 g/mol  logS: -5.16649  SlogP: 4.37497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0604531  Sterimol/B1: 2.49045  Sterimol/B2: 3.88109  Sterimol/B3: 5.9947
  Sterimol/B4: 8.55222  Sterimol/L: 22.6755 
 
 Surface and Volume Properties
  Accessible surface: 767.108  Positive charged surface: 542.441  Negative charged surface: 224.668  Volume: 410.75
  Hydrophobic surface: 610.314  Hydrophilic surface: 156.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.