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ASINEX-ZINC01353763

 MMsINC code: MMs00243527
Type: Neutral
Formula: C23H23N3O3
SMILES:   o1nccc1C(=O)N(C(C(=O)NC1CCCC1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C23H23N3O3/c27-22(25-18-11-7-8-12-18)21(17-9-3-1-4-10-17)26(19-13-5-2-6-14-19)23(28)20-15-16-24-29-20/h1-6,9-10,13-16,18,21H,7-8,11-12H2,(H,25,27)/t21-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=207.279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.455 g/mol  logS: -4.94454  SlogP: 4.217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.36467  Sterimol/B1: 2.36237  Sterimol/B2: 3.48814  Sterimol/B3: 7.96423
  Sterimol/B4: 9.4688  Sterimol/L: 13.9145 
 
 Surface and Volume Properties
  Accessible surface: 639.043  Positive charged surface: 398.556  Negative charged surface: 240.487  Volume: 371.875
  Hydrophobic surface: 570.559  Hydrophilic surface: 68.484
 
 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.