IBS-ZINC05271911

MMsINC code: MMs01936512

• Type: Neutral
• Formula: C₂₄H₃₅N₃O₄
• SMILES: O(C(C)(C)C)C(=O)N1Cc2c(CC1C(=O)NC(C(=O)NC1CCCCC1)C)cccc2
• InChI: InChI=1/C24H35N3O4/c1-16(21(28)26-19-12-6-5-7-13-19)25-22(29)20-14-17-10-8-9-11-18(17)15-27(20)23(30)31-24(2,3)4/h8-11,16,19-20H,5-7,12-15H2,1-4H3,(H,25,29)(H,26,28)/t16-,20-/m0/s1

Potential Energy
Epot(MMFF94)=100.217 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 429.561 g/mol
• logS: -4.81083
• SlogP: 3.56837
• Reactive groups: 0

Topological Properties

• Globularity: 0.0556206
• Sterimol/B1: 2.6346
• Sterimol/B2: 4.84982
• Sterimol/B3: 5.45257
• Sterimol/B4: 7.67528
• Sterimol/L: 19.5619

Surface and Volume Properties

• Accessible surface: 732.984
• Positive charged surface: 518.366
• Negative charged surface: 214.618
• Volume: 428.125
• Hydrophobic surface: 599.379
• Hydrophilic surface: 133.605

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