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IBS-ZINC05164545

 MMsINC code: MMs01926878
Type: Neutral
Formula: C20H28N2O3
SMILES:   O(C(=O)C1CC\C(=N\NC(=O)c2ccccc2)\C1CCCCCC)C
InChI:   InChI=1/C20H28N2O3/c1-3-4-5-9-12-16-17(20(24)25-2)13-14-18(16)21-22-19(23)15-10-7-6-8-11-15/h6-8,10-11,16-17H,3-5,9,12-14H2,1-2H3,(H,22,23)/b21-18-/t16-,17-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.0466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.455 g/mol  logS: -5.12602  SlogP: 3.942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.258747  Sterimol/B1: 2.46644  Sterimol/B2: 4.19084  Sterimol/B3: 6.27372
  Sterimol/B4: 10.3083  Sterimol/L: 14.7049 
 
 Surface and Volume Properties
  Accessible surface: 634.713  Positive charged surface: 432.687  Negative charged surface: 202.026  Volume: 354
  Hydrophobic surface: 526.041  Hydrophilic surface: 108.672
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.