IBS-ZINC01752838

MMsINC code: MMs01772699

• Type: Neutral
• Formula: C₂₂H₂₇N₃O₆
• SMILES: o1c(ccc1C)C1N(CCN(C)C)C(=O)C(=O)C1C(=O)c1c(C)c([nH]c1C)C(OC)=O
• InChI: InChI=1/C22H27N3O6/c1-11-7-8-14(31-11)18-16(20(27)21(28)25(18)10-9-24(4)5)19(26)15-12(2)17(22(29)30-6)23-13(15)3/h7-8,16,18,23H,9-10H2,1-6H3/t16-,18+/m1/s1

Potential Energy
Epot(MMFF94)=71.3473 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 429.473 g/mol
• logS: -3.17552
• SlogP: 1.92816
• Reactive groups: 0

Topological Properties

• Globularity: 0.0891605
• Sterimol/B1: 2.45179
• Sterimol/B2: 2.93161
• Sterimol/B3: 5.92452
• Sterimol/B4: 10.3773
• Sterimol/L: 19.1391

Surface and Volume Properties

• Accessible surface: 715.849
• Positive charged surface: 498.209
• Negative charged surface: 217.639
• Volume: 407.125
• Hydrophobic surface: 548.392
• Hydrophilic surface: 167.457

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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