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ASINEX-ZINC01351445

 MMsINC code: MMs00243081
Type: Neutral
Formula: C20H25N3O4
SMILES:   o1cccc1C(=O)Nc1ccc(N2CCN(CC2)C(OC(C)(C)C)=O)cc1
InChI:   InChI=1/C20H25N3O4/c1-20(2,3)27-19(25)23-12-10-22(11-13-23)16-8-6-15(7-9-16)21-18(24)17-5-4-14-26-17/h4-9,14H,10-13H2,1-3H3,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.437 g/mol  logS: -4.30772  SlogP: 3.589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0445795  Sterimol/B1: 2.18969  Sterimol/B2: 3.07975  Sterimol/B3: 4.82714
  Sterimol/B4: 5.99715  Sterimol/L: 21.399 
 
 Surface and Volume Properties
  Accessible surface: 660.826  Positive charged surface: 435.912  Negative charged surface: 224.914  Volume: 357.625
  Hydrophobic surface: 526.544  Hydrophilic surface: 134.282
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.