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CHEMDIV-ZINC03026084

MMsINC code: MMs00904439

Type: Neutral
Formula: C19H26ClN3O3
SMILES:   Clc1ccccc1CN1C(CCC1=O)C(=O)NCCCN1CCOCC1
InChI:   InChI=1/C19H26ClN3O3/c20-16-5-2-1-4-15(16)14-23-17(6-7-18(23)24)19(25)21-8-3-9-22-10-12-26-13-11-22/h1-2,4-5,17H,3,6-14H2,(H,21,25)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=93.6044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.888 g/mol  logS: -2.95555  SlogP: 1.9359  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0478813  Sterimol/B1: 2.5202  Sterimol/B2: 3.65991  Sterimol/B3: 3.91893
  Sterimol/B4: 7.84195  Sterimol/L: 19.6987 
 
 Surface and Volume Properties
  Accessible surface: 651.846  Positive charged surface: 464.069  Negative charged surface: 187.777  Volume: 358.875
  Hydrophobic surface: 574.834  Hydrophilic surface: 77.012
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00904440
CHEMDIV-ZINC03026084