KEYORGANICS-ZINC01392877

MMsINC code: MMs02101000

• Type: Neutral
• Formula: C₂₂H₂₆N₂O₃
• SMILES: O(Cc1ccccc1)C(=O)NCc1ccc(cc1)C(=O)NC1CCCCC1
• InChI: InChI=1/C22H26N2O3/c25-21(24-20-9-5-2-6-10-20)19-13-11-17(12-14-19)15-23-22(26)27-16-18-7-3-1-4-8-18/h1,3-4,7-8,11-14,20H,2,5-6,9-10,15-16H2,(H,23,26)(H,24,25)

Potential Energy
Epot(MMFF94)=31.8021 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 366.461 g/mol
• logS: -4.993
• SlogP: 4.7083
• Reactive groups: 0

Topological Properties

• Globularity: 0.0358385
• Sterimol/B1: 2.33567
• Sterimol/B2: 3.32091
• Sterimol/B3: 4.44191
• Sterimol/B4: 7.22081
• Sterimol/L: 21.7254

Surface and Volume Properties

• Accessible surface: 700.233
• Positive charged surface: 456.202
• Negative charged surface: 244.031
• Volume: 369.875
• Hydrophobic surface: 591.694
• Hydrophilic surface: 108.539

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• 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: 0
• Oprea's lead like rule: 1