PUBCHEM-ZINC05599005

MMsINC code: MMs03318977

• Type: Neutral
• Formula: C₂₀H₃₃N₃O₃
• SMILES: O(CC(O)CNC(CC)C)c1ccc(NC(=O)NC2CCCCC2)cc1
• InChI: InChI=1/C20H33N3O3/c1-3-15(2)21-13-18(24)14-26-19-11-9-17(10-12-19)23-20(25)22-16-7-5-4-6-8-16/h9-12,15-16,18,21,24H,3-8,13-14H2,1-2H3,(H2,22,23,25)/t15-,18+/m1/s1

Potential Energy
Epot(MMFF94)=48.5378 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 363.502 g/mol
• logS: -3.3703
• SlogP: 3.2686
• Reactive groups: 0

Topological Properties

• Globularity: 0.0244733
• Sterimol/B1: 2.13244
• Sterimol/B2: 3.32879
• Sterimol/B3: 4.23061
• Sterimol/B4: 5.94581
• Sterimol/L: 22.9231

Surface and Volume Properties

• Accessible surface: 715.443
• Positive charged surface: 529.37
• Negative charged surface: 186.073
• Volume: 376.625
• Hydrophobic surface: 560.832
• Hydrophilic surface: 154.611

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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