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ASINEX-ZINC00841784

 MMsINC code: MMs00188153
Type: Neutral
Formula: C25H23N3O3
SMILES:   O=C1N(C(=O)c2c3c1ccc(N1CCCCC1)c3ccc2)c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C25H23N3O3/c1-16(29)26-17-8-10-18(11-9-17)28-24(30)20-7-5-6-19-22(27-14-3-2-4-15-27)13-12-21(23(19)20)25(28)31/h5-13H,2-4,14-15H2,1H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.477 g/mol  logS: -6.52748  SlogP: 4.5891  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0338331  Sterimol/B1: 2.77981  Sterimol/B2: 3.46446  Sterimol/B3: 3.73386
  Sterimol/B4: 6.98875  Sterimol/L: 21.2713 
 
 Surface and Volume Properties
  Accessible surface: 677.091  Positive charged surface: 425.407  Negative charged surface: 241.719  Volume: 392.75
  Hydrophobic surface: 556.414  Hydrophilic surface: 120.677
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.