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IBS-ZINC06665028

 MMsINC code: MMs01964067
Type: Neutral
Formula: C23H26ClN3O2
SMILES:   Clc1ccc(cc1)-c1c(n[nH]c1C)-c1ccc(OCCN2CCCCC2)cc1O
InChI:   InChI=1/C23H26ClN3O2/c1-16-22(17-5-7-18(24)8-6-17)23(26-25-16)20-10-9-19(15-21(20)28)29-14-13-27-11-3-2-4-12-27/h5-10,15,28H,2-4,11-14H2,1H3,(H,25,26)

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Potential Energy
Epot(MMFF94)=97.6388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.933 g/mol  logS: -6.03063  SlogP: 5.27582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0783507  Sterimol/B1: 3.36603  Sterimol/B2: 4.53023  Sterimol/B3: 4.98087
  Sterimol/B4: 7.33334  Sterimol/L: 18.3706 
 
 Surface and Volume Properties
  Accessible surface: 702.257  Positive charged surface: 464.294  Negative charged surface: 237.963  Volume: 396.875
  Hydrophobic surface: 594.289  Hydrophilic surface: 107.968
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs01964068
IBS-ZINC06665028