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NCID-ZINC05179495

 MMsINC code: MMs02445918
Type: Neutral
Formula: C24H29ClN2O4
SMILES:   ClCC(=O)C(NC(=O)C(NC(OCc1ccccc1)=O)CC(C)C)Cc1ccccc1
InChI:   InChI=1/C24H29ClN2O4/c1-17(2)13-21(27-24(30)31-16-19-11-7-4-8-12-19)23(29)26-20(22(28)15-25)14-18-9-5-3-6-10-18/h3-12,17,20-21H,13-16H2,1-2H3,(H,26,29)(H,27,30)/t20-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.5017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.959 g/mol  logS: -6.26582  SlogP: 4.12927  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.178032  Sterimol/B1: 2.81427  Sterimol/B2: 3.90407  Sterimol/B3: 8.18554
  Sterimol/B4: 9.45254  Sterimol/L: 17.5522 
 
 Surface and Volume Properties
  Accessible surface: 766.595  Positive charged surface: 434.716  Negative charged surface: 331.879  Volume: 428.5
  Hydrophobic surface: 566.499  Hydrophilic surface: 200.096
 
 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.