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NIH-ZINC04340534

 MMsINC code: MMs02534398
Type: Neutral
Formula: C21H23Cl2N3O4
SMILES:   Clc1cc(N(C(=O)CNC(=O)c2occc2)CC(=O)NC2CCCCC2)ccc1Cl
InChI:   InChI=1/C21H23Cl2N3O4/c22-16-9-8-15(11-17(16)23)26(13-19(27)25-14-5-2-1-3-6-14)20(28)12-24-21(29)18-7-4-10-30-18/h4,7-11,14H,1-3,5-6,12-13H2,(H,24,29)(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.5755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.338 g/mol  logS: -6.28531  SlogP: 3.7983  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0777385  Sterimol/B1: 3.11371  Sterimol/B2: 4.51963  Sterimol/B3: 4.52581
  Sterimol/B4: 11.3009  Sterimol/L: 18.992 
 
 Surface and Volume Properties
  Accessible surface: 730.394  Positive charged surface: 397.003  Negative charged surface: 333.39  Volume: 402.5
  Hydrophobic surface: 606.898  Hydrophilic surface: 123.496
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.