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CHEMBLOCK-ZINC04458753

 MMsINC code: MMs00551954
Type: Neutral
Formula: C21H32N2O5
SMILES:   O(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(OC)=O
InChI:   InChI=1/C21H32N2O5/c1-14(2)11-17(19(24)22-18(12-15(3)4)20(25)27-5)23-21(26)28-13-16-9-7-6-8-10-16/h6-10,14-15,17-18H,11-13H2,1-5H3,(H,22,24)(H,23,26)/t17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.8072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.496 g/mol  logS: -5.30741  SlogP: 3.2978  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133119  Sterimol/B1: 1.99684  Sterimol/B2: 3.84546  Sterimol/B3: 8.03884
  Sterimol/B4: 8.07066  Sterimol/L: 18.5324 
 
 Surface and Volume Properties
  Accessible surface: 735.138  Positive charged surface: 500.188  Negative charged surface: 234.95  Volume: 399.25
  Hydrophobic surface: 557.464  Hydrophilic surface: 177.674
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.