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CHEMBRIDGE-ZINC04889169

 MMsINC code: MMs00808777
Type: Neutral
Formula: C24H25N3O3
SMILES:   O(CC(O)=O)c1ccccc1\C=N\N1CCN(CC1)Cc1c2c(ccc1)cccc2
InChI:   InChI=1/C24H25N3O3/c28-24(29)18-30-23-11-4-2-7-20(23)16-25-27-14-12-26(13-15-27)17-21-9-5-8-19-6-1-3-10-22(19)21/h1-11,16H,12-15,17-18H2,(H,28,29)/b25-16+

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Potential Energy
Epot(MMFF94)=151.912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.482 g/mol  logS: -4.99736  SlogP: 3.7213  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.054909  Sterimol/B1: 2.22324  Sterimol/B2: 3.52619  Sterimol/B3: 5.87166
  Sterimol/B4: 8.05239  Sterimol/L: 18.7226 
 
 Surface and Volume Properties
  Accessible surface: 679.268  Positive charged surface: 456.818  Negative charged surface: 214.845  Volume: 396
  Hydrophobic surface: 563.102  Hydrophilic surface: 116.166
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.