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PUBCHEM-ZINC05977928

 MMsINC code: MMs03473310
Type: Neutral
Formula: C25H25N3O2
SMILES:   O=C(Nc1ccc(cc1)C(=O)N\N=C(/CCCC)\c1ccccc1)c1ccccc1
InChI:   InChI=1/C25H25N3O2/c1-2-3-14-23(19-10-6-4-7-11-19)27-28-25(30)21-15-17-22(18-16-21)26-24(29)20-12-8-5-9-13-20/h4-13,15-18H,2-3,14H2,1H3,(H,26,29)(H,28,30)/b27-23-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.494 g/mol  logS: -7.04651  SlogP: 5.2632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0209854  Sterimol/B1: 2.37158  Sterimol/B2: 3.83418  Sterimol/B3: 4.70041
  Sterimol/B4: 7.07129  Sterimol/L: 23.2575 
 
 Surface and Volume Properties
  Accessible surface: 727.095  Positive charged surface: 420.069  Negative charged surface: 307.026  Volume: 403.375
  Hydrophobic surface: 608.857  Hydrophilic surface: 118.238
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.