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NCID-ZINC04707439

 MMsINC code: MMs02395465
Type: Ionized
Formula: C21H34Cl2N3O3+
SMILES:   ClCCN(CCCl)c1ccc(cc1)CC(NC(=O)C([NH3+])CC(C)C)C(OCC)=O
InChI:   InChI=1/C21H33Cl2N3O3/c1-4-29-21(28)19(25-20(27)18(24)13-15(2)3)14-16-5-7-17(8-6-16)26(11-9-22)12-10-23/h5-8,15,18-19H,4,9-14,24H2,1-3H3,(H,25,27)/p+1/t18-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.9463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.427 g/mol  logS: -5.01222  SlogP: 2.21757  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.114169  Sterimol/B1: 4.00707  Sterimol/B2: 4.09262  Sterimol/B3: 4.14819
  Sterimol/B4: 10.5824  Sterimol/L: 17.581 
 
 Surface and Volume Properties
  Accessible surface: 749.379  Positive charged surface: 466.228  Negative charged surface: 283.151  Volume: 439.625
  Hydrophobic surface: 427.293  Hydrophilic surface: 322.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1
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MMs02395464
NCID-ZINC04707439