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CHEMDIV-ZINC06720142

 MMsINC code: MMs00999297
Type: Neutral
Formula: C23H24N2O4
SMILES:   o1c(ncc1COC(=O)C(NC(=O)c1ccccc1)CC(C)C)-c1ccccc1
InChI:   InChI=1/C23H24N2O4/c1-16(2)13-20(25-21(26)17-9-5-3-6-10-17)23(27)28-15-19-14-24-22(29-19)18-11-7-4-8-12-18/h3-12,14,16,20H,13,15H2,1-2H3,(H,25,26)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.25 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.455 g/mol  logS: -6.91961  SlogP: 4.4959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0738708  Sterimol/B1: 2.17672  Sterimol/B2: 3.77653  Sterimol/B3: 5.3946
  Sterimol/B4: 8.17214  Sterimol/L: 21.2157 
 
 Surface and Volume Properties
  Accessible surface: 716.565  Positive charged surface: 439.81  Negative charged surface: 276.756  Volume: 384.25
  Hydrophobic surface: 591.345  Hydrophilic surface: 125.22
 
 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.