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IBS-ZINC05500924

 MMsINC code: MMs01954174
Type: Neutral
Formula: C20H26ClN3O3
SMILES:   Clc1cc2c([nH]c(C(OCC)=O)c2NC(=O)CN2CC(CC(C2)C)C)cc1
InChI:   InChI=1/C20H26ClN3O3/c1-4-27-20(26)19-18(15-8-14(21)5-6-16(15)22-19)23-17(25)11-24-9-12(2)7-13(3)10-24/h5-6,8,12-13,22H,4,7,9-11H2,1-3H3,(H,23,25)/t12-,13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.4953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.899 g/mol  logS: -4.5286  SlogP: 3.9144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0928126  Sterimol/B1: 2.48234  Sterimol/B2: 4.2132  Sterimol/B3: 4.45485
  Sterimol/B4: 9.63512  Sterimol/L: 16.9483 
 
 Surface and Volume Properties
  Accessible surface: 680.354  Positive charged surface: 449.039  Negative charged surface: 225.934  Volume: 372.375
  Hydrophobic surface: 534.017  Hydrophilic surface: 146.337
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01954175
IBS-ZINC05500924