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NCID-ZINC05580518

 MMsINC code: MMs02477808
Type: Ionized
Formula: C22H34Cl2N3O5+
SMILES:   ClCCN(CCCl)c1ccc(cc1)CC([NH3+])C(=O)NC(CCC(OCC)=O)C(OCC)=O
InChI:   InChI=1/C22H33Cl2N3O5/c1-3-31-20(28)10-9-19(22(30)32-4-2)26-21(29)18(25)15-16-5-7-17(8-6-16)27(13-11-23)14-12-24/h5-8,18-19H,3-4,9-15,25H2,1-2H3,(H,26,29)/p+1/t18-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.0752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 491.436 g/mol  logS: -4.27187  SlogP: 1.51477  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0518114  Sterimol/B1: 2.4159  Sterimol/B2: 3.76771  Sterimol/B3: 4.44641
  Sterimol/B4: 12.3545  Sterimol/L: 20.0245 
 
 Surface and Volume Properties
  Accessible surface: 866.395  Positive charged surface: 551.547  Negative charged surface: 314.847  Volume: 466.75
  Hydrophobic surface: 508.136  Hydrophilic surface: 358.259
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02477807
NCID-ZINC05580518