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NCID-ZINC05614687

 MMsINC code: MMs02480501
Type: Neutral
Formula: C19H27Cl2N3O4
SMILES:   ClCCN(CCCl)c1ccc(cc1)CC(NC(=O)C)C(=O)NCC(OCC)=O
InChI:   InChI=1/C19H27Cl2N3O4/c1-3-28-18(26)13-22-19(27)17(23-14(2)25)12-15-4-6-16(7-5-15)24(10-8-20)11-9-21/h4-7,17H,3,8-13H2,1-2H3,(H,22,27)(H,23,25)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.348 g/mol  logS: -3.96576  SlogP: 1.69707  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0420147  Sterimol/B1: 3.37705  Sterimol/B2: 4.43589  Sterimol/B3: 4.84174
  Sterimol/B4: 8.2603  Sterimol/L: 21.0607 
 
 Surface and Volume Properties
  Accessible surface: 739.105  Positive charged surface: 438.49  Negative charged surface: 300.614  Volume: 397.25
  Hydrophobic surface: 445.588  Hydrophilic surface: 293.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.