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PUBCHEM-ZINC05905841

 MMsINC code: MMs03438391
Type: Neutral
Formula: C25H25N3O2
SMILES:   O(CC)c1cc(ccc1OCC)C=1NN=C(N=C2C=1C=CC=C2)c1ccc(cc1)C
InChI:   InChI=1/C25H25N3O2/c1-4-29-22-15-14-19(16-23(22)30-5-2)24-20-8-6-7-9-21(20)26-25(28-27-24)18-12-10-17(3)11-13-18/h6-16,27H,4-5H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=180.852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.494 g/mol  logS: -6.85121  SlogP: 5.03552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0755  Sterimol/B1: 2.37517  Sterimol/B2: 3.58373  Sterimol/B3: 5.42001
  Sterimol/B4: 8.74881  Sterimol/L: 20.0781 
 
 Surface and Volume Properties
  Accessible surface: 715.576  Positive charged surface: 468.374  Negative charged surface: 247.203  Volume: 400.875
  Hydrophobic surface: 607.616  Hydrophilic surface: 107.96
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.