AURORAFEINCHEMIE-ZINC02129786

MMsINC code: MMs00451135

• Type: Neutral
• Formula: C₂₁H₂₃N₃O₅
• SMILES: O=C1Nc2c(cccc2)C12NC(C1C2C(=O)N(C2CCCC2)C1=O)CCC(O)=O
• InChI: InChI=1/C21H23N3O5/c25-15(26)10-9-14-16-17(19(28)24(18(16)27)11-5-1-2-6-11)21(23-14)12-7-3-4-8-13(12)22-20(21)29/h3-4,7-8,11,14,16-17,23H,1-2,5-6,9-10H2,(H,22,29)(H,25,26)/t14-,16+,17-,21+/m0/s1

Potential Energy
Epot(MMFF94)=81.298 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 397.431 g/mol
• logS: -2.77629
• SlogP: 1.5259
• Reactive groups: 0

Topological Properties

• Globularity: 0.220689
• Sterimol/B1: 2.22254
• Sterimol/B2: 3.48486
• Sterimol/B3: 6.15755
• Sterimol/B4: 9.04176
• Sterimol/L: 13.8777

Surface and Volume Properties

• Accessible surface: 589.892
• Positive charged surface: 385.326
• Negative charged surface: 204.566
• Volume: 353.25
• Hydrophobic surface: 391.299
• Hydrophilic surface: 198.593

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