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NCID-ZINC04773983

 MMsINC code: MMs02403621
Type: Neutral
Formula: C20H29Cl2N3O5
SMILES:   ClCCN(CCCl)c1ccc(cc1)CC(NC(=O)C(N)CCC(O)=O)C(OCC)=O
InChI:   InChI=1/C20H29Cl2N3O5/c1-2-30-20(29)17(24-19(28)16(23)7-8-18(26)27)13-14-3-5-15(6-4-14)25(11-9-21)12-10-22/h3-6,16-17H,2,7-13,23H2,1H3,(H,24,28)(H,26,27)/t16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.2055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.374 g/mol  logS: -3.55672  SlogP: 1.75307  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.120855  Sterimol/B1: 2.58175  Sterimol/B2: 4.9784  Sterimol/B3: 5.59102
  Sterimol/B4: 10.1125  Sterimol/L: 17.6304 
 
 Surface and Volume Properties
  Accessible surface: 758.375  Positive charged surface: 448.195  Negative charged surface: 310.181  Volume: 422.5
  Hydrophobic surface: 385.524  Hydrophilic surface: 372.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.