IBS-ZINC01752847

MMsINC code: MMs01772709

• 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+/m0/s1

Potential Energy
Epot(MMFF94)=74.266 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: 0.0716967
• Sterimol/B1: 2.18123
• Sterimol/B2: 2.45303
• Sterimol/B3: 5.9502
• Sterimol/B4: 8.06128
• Sterimol/L: 19.6879

Surface and Volume Properties

• Accessible surface: 687.962
• Positive charged surface: 483.033
• Negative charged surface: 204.929
• Volume: 405.875
• Hydrophobic surface: 523.91
• Hydrophilic surface: 164.052

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