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NCID-ZINC04773958

 MMsINC code: MMs02403606
Type: Neutral
Formula: C20H29Cl2N3O4
SMILES:   ClCCN(CCCl)c1ccc(cc1)CC(NC(=O)C(NC(=O)C)C)C(OCC)=O
InChI:   InChI=1/C20H29Cl2N3O4/c1-4-29-20(28)18(24-19(27)14(2)23-15(3)26)13-16-5-7-17(8-6-16)25(11-9-21)12-10-22/h5-8,14,18H,4,9-13H2,1-3H3,(H,23,26)(H,24,27)/t14-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.375 g/mol  logS: -4.29297  SlogP: 2.08557  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.137591  Sterimol/B1: 2.17181  Sterimol/B2: 5.48917  Sterimol/B3: 5.48956
  Sterimol/B4: 12.9561  Sterimol/L: 16.3151 
 
 Surface and Volume Properties
  Accessible surface: 756.809  Positive charged surface: 431.584  Negative charged surface: 325.225  Volume: 418.375
  Hydrophobic surface: 457.326  Hydrophilic surface: 299.483
 
 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.