NCID-ZINC01642997

MMsINC code: MMs02284622

• Type: Neutral
• Formula: C₂₀H₂₃N₃O₃
• SMILES: O=C(NC(Cc1ccccc1)C(=O)NC(C(=O)NC)C)c1ccccc1
• InChI: InChI=1/C20H23N3O3/c1-14(18(24)21-2)22-20(26)17(13-15-9-5-3-6-10-15)23-19(25)16-11-7-4-8-12-16/h3-12,14,17H,13H2,1-2H3,(H,21,24)(H,22,26)(H,23,25)/t14-,17+/m0/s1

Potential Energy
Epot(MMFF94)=92.8866 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 353.422 g/mol
• logS: -4.03273
• SlogP: 1.27837
• Reactive groups: 0

Topological Properties

• Globularity: 0.0644586
• Sterimol/B1: 1.97295
• Sterimol/B2: 4.67889
• Sterimol/B3: 5.34137
• Sterimol/B4: 7.44687
• Sterimol/L: 17.7892

Surface and Volume Properties

• Accessible surface: 627.121
• Positive charged surface: 402.988
• Negative charged surface: 224.132
• Volume: 351.25
• Hydrophobic surface: 507.364
• Hydrophilic surface: 119.757

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