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NCID-ZINC01695615

 MMsINC code: MMs02326545
Type: Neutral
Formula: C26H32ClN3O
SMILES:   Clc1cc2nc(C)c(C3CCCC3)c(Nc3cc(CN(CC)CC)c(O)cc3)c2cc1
InChI:   InChI=1/C26H32ClN3O/c1-4-30(5-2)16-19-14-21(11-13-24(19)31)29-26-22-12-10-20(27)15-23(22)28-17(3)25(26)18-8-6-7-9-18/h10-15,18,31H,4-9,16H2,1-3H3,(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.015 g/mol  logS: -6.92465  SlogP: 7.41162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0958151  Sterimol/B1: 3.92834  Sterimol/B2: 3.9539  Sterimol/B3: 6.2666
  Sterimol/B4: 7.50581  Sterimol/L: 16.8666 
 
 Surface and Volume Properties
  Accessible surface: 702.297  Positive charged surface: 447.617  Negative charged surface: 251.408  Volume: 436
  Hydrophobic surface: 603.63  Hydrophilic surface: 98.667
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02326546
NCID-ZINC01695615