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ASINEX-ZINC04861496

 MMsINC code: MMs00388172
Type: Neutral
Formula: C20H27N3O4
SMILES:   O1CCN(CC1)C(=O)N(CC1=Cc2c(NC1=O)c(cc(c2)C)C)CCCO
InChI:   InChI=1/C20H27N3O4/c1-14-10-15(2)18-16(11-14)12-17(19(25)21-18)13-23(4-3-7-24)20(26)22-5-8-27-9-6-22/h10-12,24H,3-9,13H2,1-2H3,(H,21,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.453 g/mol  logS: -2.95169  SlogP: 1.77554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0648095  Sterimol/B1: 3.5027  Sterimol/B2: 3.771  Sterimol/B3: 3.78098
  Sterimol/B4: 8.03073  Sterimol/L: 16.1411 
 
 Surface and Volume Properties
  Accessible surface: 626.027  Positive charged surface: 463.018  Negative charged surface: 163.009  Volume: 359.875
  Hydrophobic surface: 487.177  Hydrophilic surface: 138.85
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.