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CHEMBRIDGE-ZINC02834870

 MMsINC code: MMs00722467
Type: Neutral
Formula: C25H25N3O3
SMILES:   O(CC)c1cc(ccc1O)C(Nc1nc(ccc1)C)c1ccc2c(nc(cc2)C)c1O
InChI:   InChI=1/C25H25N3O3/c1-4-31-21-14-18(11-13-20(21)29)23(28-22-7-5-6-15(2)26-22)19-12-10-17-9-8-16(3)27-24(17)25(19)30/h5-14,23,29-30H,4H2,1-3H3,(H,26,28)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.493 g/mol  logS: -4.63927  SlogP: 5.35354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.274419  Sterimol/B1: 2.55853  Sterimol/B2: 2.59073  Sterimol/B3: 7.43667
  Sterimol/B4: 11.9081  Sterimol/L: 16.0705 
 
 Surface and Volume Properties
  Accessible surface: 720.596  Positive charged surface: 464.974  Negative charged surface: 250.716  Volume: 407.625
  Hydrophobic surface: 575.007  Hydrophilic surface: 145.589
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.