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CHEMBRIDGE-ZINC01159436

 MMsINC code: MMs00675467
Type: Neutral
Formula: C25H25N3O3
SMILES:   O(CC)c1ccc(cc1OC)C(Nc1ncccc1)c1ccc2c(nc(cc2)C)c1O
InChI:   InChI=1/C25H25N3O3/c1-4-31-20-13-11-18(15-21(20)30-3)23(28-22-7-5-6-14-26-22)19-12-10-17-9-8-16(2)27-24(17)25(19)29/h5-15,23,29H,4H2,1-3H3,(H,26,28)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.493 g/mol  logS: -4.73821  SlogP: 5.34812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.2348  Sterimol/B1: 3.51574  Sterimol/B2: 5.86282  Sterimol/B3: 7.13102
  Sterimol/B4: 8.99034  Sterimol/L: 15.9068 
 
 Surface and Volume Properties
  Accessible surface: 720.133  Positive charged surface: 487.544  Negative charged surface: 226.917  Volume: 408.625
  Hydrophobic surface: 614.948  Hydrophilic surface: 105.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.