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ASINEX-ZINC01379975

 MMsINC code: MMs00252469
Type: Neutral
Formula: C24H25N3O3
SMILES:   o1cccc1C(=O)N(C(C(=O)NC1CCCC1)c1cccnc1)c1ccccc1C
InChI:   InChI=1/C24H25N3O3/c1-17-8-2-5-12-20(17)27(24(29)21-13-7-15-30-21)22(18-9-6-14-25-16-18)23(28)26-19-10-3-4-11-19/h2,5-9,12-16,19,22H,3-4,10-11H2,1H3,(H,26,28)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.482 g/mol  logS: -4.79917  SlogP: 4.52542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.212328  Sterimol/B1: 2.49848  Sterimol/B2: 4.48015  Sterimol/B3: 5.39087
  Sterimol/B4: 9.38975  Sterimol/L: 15.2735 
 
 Surface and Volume Properties
  Accessible surface: 641.638  Positive charged surface: 419.715  Negative charged surface: 221.923  Volume: 394.25
  Hydrophobic surface: 594.649  Hydrophilic surface: 46.989
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.