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CHEMDIV-ZINC04931093

MMsINC code: MMs00970031

Type: Neutral
Formula: C19H26ClN3O2
SMILES:   Clc1cc(ccc1)CN1CCN(CC(=O)NC2CCCCC2C)C1=O
InChI:   InChI=1/C19H26ClN3O2/c1-14-5-2-3-8-17(14)21-18(24)13-23-10-9-22(19(23)25)12-15-6-4-7-16(20)11-15/h4,6-7,11,14,17H,2-3,5,8-10,12-13H2,1H3,(H,21,24)/t14-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=45.9711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.889 g/mol  logS: -3.88886  SlogP: 3.5389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.062382  Sterimol/B1: 2.4708  Sterimol/B2: 2.57793  Sterimol/B3: 4.59071
  Sterimol/B4: 6.54918  Sterimol/L: 18.1992 
 
 Surface and Volume Properties
  Accessible surface: 635.541  Positive charged surface: 424.071  Negative charged surface: 211.47  Volume: 352.375
  Hydrophobic surface: 555.599  Hydrophilic surface: 79.942
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.