IBS-ZINC04993415

MMsINC code: MMs01910503

• Type: Neutral
• Formula: C₁₉H₂₃N₃O₃
• SMILES: O=C1N(C2CCCCC2)C(=O)NC(=O)C1C1NCCc2c1cccc2
• InChI: InChI=1/C19H23N3O3/c23-17-15(16-14-9-5-4-6-12(14)10-11-20-16)18(24)22(19(25)21-17)13-7-2-1-3-8-13/h4-6,9,13,15-16,20H,1-3,7-8,10-11H2,(H,21,23,25)/t15-,16+/m0/s1

Potential Energy
Epot(MMFF94)=33.2501 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 341.411 g/mol
• logS: -3.36813
• SlogP: 1.99617
• Reactive groups: 0

Topological Properties

• Globularity: 0.219582
• Sterimol/B1: 2.38436
• Sterimol/B2: 3.48943
• Sterimol/B3: 5.94619
• Sterimol/B4: 7.93227
• Sterimol/L: 13.5513

Surface and Volume Properties

• Accessible surface: 550.14
• Positive charged surface: 383.311
• Negative charged surface: 166.829
• Volume: 320.75
• Hydrophobic surface: 433.053
• Hydrophilic surface: 117.087

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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