AURORAFEINCHEMIE-ZINC05353831

MMsINC code: MMs00474905

• Type: Neutral
• Formula: C₂₃H₃₅N₃O₄
• SMILES: O(C(C)(C)C)C(=O)N1Cc2c(CC1C(=O)NC(C(C)C)C(=O)NCCC)cccc2
• InChI: InChI=1/C23H35N3O4/c1-7-12-24-21(28)19(15(2)3)25-20(27)18-13-16-10-8-9-11-17(16)14-26(18)22(29)30-23(4,5)6/h8-11,15,18-19H,7,12-14H2,1-6H3,(H,24,28)(H,25,27)/t18-,19-/m0/s1

Potential Energy
Epot(MMFF94)=116.731 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 417.55 g/mol
• logS: -4.27221
• SlogP: 3.28177
• Reactive groups: 0

Topological Properties

• Globularity: 0.131923
• Sterimol/B1: 2.36428
• Sterimol/B2: 5.99613
• Sterimol/B3: 6.03508
• Sterimol/B4: 7.29952
• Sterimol/L: 18.1745

Surface and Volume Properties

• Accessible surface: 706.645
• Positive charged surface: 487.221
• Negative charged surface: 219.424
• Volume: 422.625
• Hydrophobic surface: 551.849
• Hydrophilic surface: 154.796

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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