PUBCHEM-ZINC05284991

MMsINC code: MMs03232822

• Type: Neutral
• Formula: C₂₂H₂₇N₃O₄
• SMILES: O(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(C(C)C)C(=O)N
• InChI: InChI=1/C22H27N3O4/c1-15(2)19(20(23)26)25-21(27)18(13-16-9-5-3-6-10-16)24-22(28)29-14-17-11-7-4-8-12-17/h3-12,15,18-19H,13-14H2,1-2H3,(H2,23,26)(H,24,28)(H,25,27)/t18-,19+/m0/s1

Potential Energy
Epot(MMFF94)=82.2458 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 397.475 g/mol
• logS: -4.61908
• SlogP: 2.41657
• Reactive groups: 0

Topological Properties

• Globularity: 0.0638862
• Sterimol/B1: 2.98551
• Sterimol/B2: 4.81435
• Sterimol/B3: 5.6928
• Sterimol/B4: 6.21193
• Sterimol/L: 18.042

Surface and Volume Properties

• Accessible surface: 684.458
• Positive charged surface: 415.586
• Negative charged surface: 268.871
• Volume: 390.125
• Hydrophobic surface: 485.603
• Hydrophilic surface: 198.855

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• 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