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IBS-ZINC06759556

 MMsINC code: MMs01969836
Type: Neutral
Formula: C19H26ClN3O4
SMILES:   Clc1ccc(cc1)C(CC(=O)NCCC(O)=O)CNC(=O)C1CCNCC1
InChI:   InChI=1/C19H26ClN3O4/c20-16-3-1-13(2-4-16)15(11-17(24)22-10-7-18(25)26)12-23-19(27)14-5-8-21-9-6-14/h1-4,14-15,21H,5-12H2,(H,22,24)(H,23,27)(H,25,26)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.4488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.887 g/mol  logS: -2.20938  SlogP: 1.5204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0723016  Sterimol/B1: 3.265  Sterimol/B2: 4.82281  Sterimol/B3: 5.54491
  Sterimol/B4: 5.88616  Sterimol/L: 20.3253 
 
 Surface and Volume Properties
  Accessible surface: 686.212  Positive charged surface: 463.935  Negative charged surface: 222.276  Volume: 368.5
  Hydrophobic surface: 494.491  Hydrophilic surface: 191.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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.