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PUBCHEM-ZINC06844129

 MMsINC code: MMs03871977
Type: Neutral
Formula: C25H25N3O2
SMILES:   O(CC)c1ccc(cc1)C=1NN=C(N=C2C=1C=C(C=C2)CC)c1ccc(OC)cc1
InChI:   InChI=1/C25H25N3O2/c1-4-17-6-15-23-22(16-17)24(18-7-13-21(14-8-18)30-5-2)27-28-25(26-23)19-9-11-20(29-3)12-10-19/h6-16,27H,4-5H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.494 g/mol  logS: -6.8957  SlogP: 5.1172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0276054  Sterimol/B1: 2.04994  Sterimol/B2: 2.15248  Sterimol/B3: 4.95954
  Sterimol/B4: 9.61249  Sterimol/L: 21.4331 
 
 Surface and Volume Properties
  Accessible surface: 721.21  Positive charged surface: 487.324  Negative charged surface: 233.886  Volume: 400.875
  Hydrophobic surface: 604.017  Hydrophilic surface: 117.193
 
 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.