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ASINEX-ZINC04854140

 MMsINC code: MMs00383313
Type: Neutral
Formula: C25H25N3O2
SMILES:   O1c2c(C3N(N=C(C3)c3ccc(OC)cc3)C1c1ccc(N(C)C)cc1)cccc2
InChI:   InChI=1/C25H25N3O2/c1-27(2)19-12-8-18(9-13-19)25-28-23(21-6-4-5-7-24(21)30-25)16-22(26-28)17-10-14-20(29-3)15-11-17/h4-15,23,25H,16H2,1-3H3/t23-,25+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.5 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.494 g/mol  logS: -5.18173  SlogP: 5.1945  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0737888  Sterimol/B1: 2.31501  Sterimol/B2: 2.46902  Sterimol/B3: 5.51327
  Sterimol/B4: 10.6627  Sterimol/L: 20.0213 
 
 Surface and Volume Properties
  Accessible surface: 691.889  Positive charged surface: 489.012  Negative charged surface: 202.877  Volume: 398.5
  Hydrophobic surface: 656.619  Hydrophilic surface: 35.27
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.