NCID-ZINC01643430

MMsINC code: MMs02284897

• Type: Neutral
• Formula: C₁₉H₂₇N₃O₄
• SMILES: O(C(C)(C)C)C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)N
• InChI: InChI=1/C19H27N3O4/c1-19(2,3)26-18(25)21-14(12-13-8-5-4-6-9-13)17(24)22-11-7-10-15(22)16(20)23/h4-6,8-9,14-15H,7,10-12H2,1-3H3,(H2,20,23)(H,21,25)/t14-,15-/m1/s1

Potential Energy
Epot(MMFF94)=100.29 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 361.442 g/mol
• logS: -3.54845
• SlogP: 1.59867
• Reactive groups: 0

Topological Properties

• Globularity: 0.120469
• Sterimol/B1: 3.76999
• Sterimol/B2: 4.29176
• Sterimol/B3: 4.89864
• Sterimol/B4: 6.05526
• Sterimol/L: 15.1292

Surface and Volume Properties

• Accessible surface: 597.792
• Positive charged surface: 413.006
• Negative charged surface: 184.786
• Volume: 350.125
• Hydrophobic surface: 412.994
• Hydrophilic surface: 184.798

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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