NCID-ZINC03803658

MMsINC code: MMs02381039

• Type: Neutral
• Formula: C₂₄H₃₅N₃O₄
• SMILES: OC(=O)CCC(NC(=O)c1[nH]c2c(c1)cccc2)C(=O)N(CCCCC)CCCCC
• InChI: InChI=1/C24H35N3O4/c1-3-5-9-15-27(16-10-6-4-2)24(31)20(13-14-22(28)29)26-23(30)21-17-18-11-7-8-12-19(18)25-21/h7-8,11-12,17,20,25H,3-6,9-10,13-16H2,1-2H3,(H,26,30)(H,28,29)/t20-/m0/s1

Potential Energy
Epot(MMFF94)=53.4288 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 429.561 g/mol
• logS: -5.23878
• SlogP: 4.3401
• Reactive groups: 0

Topological Properties

• Globularity: 0.130707
• Sterimol/B1: 2.14747
• Sterimol/B2: 4.03937
• Sterimol/B3: 6.68659
• Sterimol/B4: 12.6513
• Sterimol/L: 19.6406

Surface and Volume Properties

• Accessible surface: 797.06
• Positive charged surface: 519.833
• Negative charged surface: 270.842
• Volume: 438
• Hydrophobic surface: 576.161
• Hydrophilic surface: 220.899

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1