IBS-ZINC01816591

MMsINC code: MMs01776839

• Type: Neutral
• Formula: C₂₃H₂₃N₃O₄
• SMILES: o1c2c(cc1C(=O)C1C(N(CCCN(C)C)C(=O)C1=O)c1cccnc1)cccc2
• InChI: InChI=1/C23H23N3O4/c1-25(2)11-6-12-26-20(16-8-5-10-24-14-16)19(22(28)23(26)29)21(27)18-13-15-7-3-4-9-17(15)30-18/h3-5,7-10,13-14,19-20H,6,11-12H2,1-2H3/t19-,20+/m1/s1

Potential Energy
Epot(MMFF94)=71.3657 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 405.454 g/mol
• logS: -4.20071
• SlogP: 2.8265
• Reactive groups: 0

Topological Properties

• Globularity: 0.0907204
• Sterimol/B1: 2.80328
• Sterimol/B2: 4.43913
• Sterimol/B3: 5.09233
• Sterimol/B4: 9.05061
• Sterimol/L: 19.0058

Surface and Volume Properties

• Accessible surface: 695.942
• Positive charged surface: 458.673
• Negative charged surface: 231.212
• Volume: 387.375
• Hydrophobic surface: 573.005
• Hydrophilic surface: 122.937

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