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CHEMDIV-ZINC04103820

 MMsINC code: MMs00926608
Type: Neutral
Formula: C17H24ClN3O4
SMILES:   Clc1ccc(cc1)C(NC(=O)CNC(=O)C)C(=O)NCCCOCC
InChI:   InChI=1/C17H24ClN3O4/c1-3-25-10-4-9-19-17(24)16(13-5-7-14(18)8-6-13)21-15(23)11-20-12(2)22/h5-8,16H,3-4,9-11H2,1-2H3,(H,19,24)(H,20,22)(H,21,23)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.1765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.849 g/mol  logS: -3.28942  SlogP: 1.2717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0427972  Sterimol/B1: 2.87258  Sterimol/B2: 3.38051  Sterimol/B3: 4.43647
  Sterimol/B4: 8.35112  Sterimol/L: 21.6753 
 
 Surface and Volume Properties
  Accessible surface: 697.106  Positive charged surface: 442.165  Negative charged surface: 254.941  Volume: 348.75
  Hydrophobic surface: 533.249  Hydrophilic surface: 163.857
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.