NCID-ZINC01865985

MMsINC code: MMs02375155

• Type: Neutral
• Formula: C₁₇H₂₃N₃O₃
• SMILES: OC(=O)C(NC(=O)C(N)Cc1c2c([nH]c1)cccc2)CC(C)C
• InChI: InChI=1/C17H23N3O3/c1-10(2)7-15(17(22)23)20-16(21)13(18)8-11-9-19-14-6-4-3-5-12(11)14/h3-6,9-10,13,15,19H,7-8,18H2,1-2H3,(H,20,21)(H,22,23)/t13-,15+/m0/s1

Potential Energy
Epot(MMFF94)=72.7835 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 317.389 g/mol
• logS: -3.129
• SlogP: 1.65317
• Reactive groups: 0

Topological Properties

• Globularity: 0.0894208
• Sterimol/B1: 2.13969
• Sterimol/B2: 3.96704
• Sterimol/B3: 5.5642
• Sterimol/B4: 5.686
• Sterimol/L: 16.044

Surface and Volume Properties

• Accessible surface: 577.93
• Positive charged surface: 354.14
• Negative charged surface: 220.943
• Volume: 311.625
• Hydrophobic surface: 336.423
• Hydrophilic surface: 241.507

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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