IBS-ZINC02130789

MMsINC code: MMs01792814

• Type: Neutral
• Formula: C₂₂H₁₉N₃O₅
• SMILES: O=C1Nc2c(cccc2)C12NC(C1C2C(=O)N(C1=O)c1ccccc1)CCC(O)=O
• InChI: InChI=1/C22H19N3O5/c26-16(27)11-10-15-17-18(20(29)25(19(17)28)12-6-2-1-3-7-12)22(24-15)13-8-4-5-9-14(13)23-21(22)30/h1-9,15,17-18,24H,10-11H2,(H,23,30)(H,26,27)/t15-,17+,18-,22+/m1/s1

Potential Energy
Epot(MMFF94)=109.143 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 405.41 g/mol
• logS: -3.64423
• SlogP: 1.7879
• Reactive groups: 0

Topological Properties

• Globularity: 0.257978
• Sterimol/B1: 3.46653
• Sterimol/B2: 4.88468
• Sterimol/B3: 7.05522
• Sterimol/B4: 7.25022
• Sterimol/L: 13.2903

Surface and Volume Properties

• Accessible surface: 608.407
• Positive charged surface: 353.777
• Negative charged surface: 254.63
• Volume: 356.5
• Hydrophobic surface: 392.77
• Hydrophilic surface: 215.637

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1