PUBCHEM-ZINC06476254

MMsINC code: MMs03755971

• Type: Neutral
• Formula: C₂₂H₂₅ClN₂O₃
• SMILES: Clc1cc(CN2Cc3c(CC2C(=O)NCC2OCCC2)cccc3)c(O)cc1
• InChI: InChI=1/C22H25ClN2O3/c23-18-7-8-21(26)17(10-18)14-25-13-16-5-2-1-4-15(16)11-20(25)22(27)24-12-19-6-3-9-28-19/h1-2,4-5,7-8,10,19-20,26H,3,6,9,11-14H2,(H,24,27)/t19-,20+/m0/s1

Potential Energy
Epot(MMFF94)=104.831 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 400.906 g/mol
• logS: -4.44803
• SlogP: 3.80047
• Reactive groups: 0

Topological Properties

• Globularity: 0.0973287
• Sterimol/B1: 2.49628
• Sterimol/B2: 3.60769
• Sterimol/B3: 4.70549
• Sterimol/B4: 10.7856
• Sterimol/L: 16.2842

Surface and Volume Properties

• Accessible surface: 682.559
• Positive charged surface: 432.16
• Negative charged surface: 250.399
• Volume: 378.875
• Hydrophobic surface: 605.055
• Hydrophilic surface: 77.504

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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