IBS-ZINC04040161

MMsINC code: MMs01876727

• Type: Neutral
• Formula: C₂₁H₂₅N₃O₆
• SMILES: o1cccc1C1N(CCN(C)C)C(=O)C(=O)C1C(=O)c1c(C)c([nH]c1C)C(OC)=O
• InChI: InChI=1/C21H25N3O6/c1-11-14(12(2)22-16(11)21(28)29-5)18(25)15-17(13-7-6-10-30-13)24(9-8-23(3)4)20(27)19(15)26/h6-7,10,15,17,22H,8-9H2,1-5H3/t15-,17+/m0/s1

Potential Energy
Epot(MMFF94)=73.2937 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 415.446 g/mol
• logS: -2.86213
• SlogP: 1.61974
• Reactive groups: 0

Topological Properties

• Globularity: 0.0523298
• Sterimol/B1: 2.75945
• Sterimol/B2: 3.50832
• Sterimol/B3: 4.42733
• Sterimol/B4: 7.98933
• Sterimol/L: 19.7718

Surface and Volume Properties

• Accessible surface: 665.567
• Positive charged surface: 458.95
• Negative charged surface: 206.617
• Volume: 387.125
• Hydrophobic surface: 495.383
• Hydrophilic surface: 170.184

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