NCID-ZINC01678267

MMsINC code: MMs02313080

• Type: Neutral
• Formula: C₁₆H₂₃N₃O₄
• SMILES: O(Cc1ccccc1)C(=O)NCC(=O)NC(C(CC)C)C(=O)N
• InChI: InChI=1/C16H23N3O4/c1-3-11(2)14(15(17)21)19-13(20)9-18-16(22)23-10-12-7-5-4-6-8-12/h4-8,11,14H,3,9-10H2,1-2H3,(H2,17,21)(H,18,22)(H,19,20)/t11-,14+/m1/s1

Potential Energy
Epot(MMFF94)=46.7553 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 321.377 g/mol
• logS: -3.30493
• SlogP: 1.1954
• Reactive groups: 0

Topological Properties

• Globularity: 0.0485891
• Sterimol/B1: 2.50792
• Sterimol/B2: 2.92389
• Sterimol/B3: 4.34995
• Sterimol/B4: 7.45527
• Sterimol/L: 18.8351

Surface and Volume Properties

• Accessible surface: 618.819
• Positive charged surface: 397.803
• Negative charged surface: 221.015
• Volume: 311.75
• Hydrophobic surface: 382.686
• Hydrophilic surface: 236.133

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