PUBCHEM-ZINC03036180

MMsINC code: MMs02983908

• Type: Neutral
• Formula: C₂₂H₃₁ClN₂O₂
• SMILES: ClCC(=O)N(C(C(=O)NC1CCCCC1)c1ccccc1C)C1CCCC1
• InChI: InChI=1/C22H31ClN2O2/c1-16-9-5-8-14-19(16)21(22(27)24-17-10-3-2-4-11-17)25(20(26)15-23)18-12-6-7-13-18/h5,8-9,14,17-18,21H,2-4,6-7,10-13,15H2,1H3,(H,24,27)/t21-/m1/s1

Potential Energy
Epot(MMFF94)=162.355 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 390.955 g/mol
• logS: -5.26385
• SlogP: 4.59052
• Reactive groups: 1

Topological Properties

• Globularity: 0.143989
• Sterimol/B1: 2.3632
• Sterimol/B2: 4.7725
• Sterimol/B3: 6.8394
• Sterimol/B4: 7.51884
• Sterimol/L: 15.774

Surface and Volume Properties

• Accessible surface: 611.908
• Positive charged surface: 398.141
• Negative charged surface: 213.767
• Volume: 383.375
• Hydrophobic surface: 509.621
• Hydrophilic surface: 102.287

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1