IBS-ZINC01451552

MMsINC code: MMs01768855

• Type: Neutral
• Formula: C₂₃H₂₃N₃O₄
• SMILES: o1c2c(cc1C(=O)C1C(N(CCCN(C)C)C(=O)C1=O)c1ncccc1)cccc2
• InChI: InChI=1/C23H23N3O4/c1-25(2)12-7-13-26-20(16-9-5-6-11-24-16)19(22(28)23(26)29)21(27)18-14-15-8-3-4-10-17(15)30-18/h3-6,8-11,14,19-20H,7,12-13H2,1-2H3/t19-,20+/m1/s1

Potential Energy
Epot(MMFF94)=69.7346 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 405.454 g/mol
• logS: -4.35363
• SlogP: 2.8265
• Reactive groups: 0

Topological Properties

• Globularity: 0.0878331
• Sterimol/B1: 2.80682
• Sterimol/B2: 4.46774
• Sterimol/B3: 5.03741
• Sterimol/B4: 9.04636
• Sterimol/L: 19.0077

Surface and Volume Properties

• Accessible surface: 699.937
• Positive charged surface: 460.745
• Negative charged surface: 233.134
• Volume: 385.25
• Hydrophobic surface: 585.865
• Hydrophilic surface: 114.072

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 5
• 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