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CHEMBRIDGE-ZINC01169022

 MMsINC code: MMs00678822
Type: Neutral
Formula: C25H25N3O4
SMILES:   O(C)c1c(OC)cc(cc1OC)C(Nc1nccc(c1)C)c1ccc2c(nccc2)c1O
InChI:   InChI=1/C25H25N3O4/c1-15-9-11-26-21(12-15)28-22(17-13-19(30-2)25(32-4)20(14-17)31-3)18-8-7-16-6-5-10-27-23(16)24(18)29/h5-14,22,29H,1-4H3,(H,26,28)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.492 g/mol  logS: -4.62191  SlogP: 4.96662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.346338  Sterimol/B1: 3.68278  Sterimol/B2: 4.4708  Sterimol/B3: 7.36052
  Sterimol/B4: 10.1866  Sterimol/L: 15.8379 
 
 Surface and Volume Properties
  Accessible surface: 713.017  Positive charged surface: 533.726  Negative charged surface: 173.317  Volume: 415.25
  Hydrophobic surface: 622.481  Hydrophilic surface: 90.536
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.