NIH-ZINC04093214

MMsINC code: MMs02530875

• Type: Neutral
• Formula: C₂₄H₃₀N₄O₅
• SMILES: O1c2cc(ccc2OC1)CN(C(=O)CCC(=O)Nc1ncccc1)CC(=O)NCCC(C)C
• InChI: InChI=1/C24H30N4O5/c1-17(2)10-12-26-23(30)15-28(14-18-6-7-19-20(13-18)33-16-32-19)24(31)9-8-22(29)27-21-5-3-4-11-25-21/h3-7,11,13,17H,8-10,12,14-16H2,1-2H3,(H,26,30)(H,25,27,29)

Potential Energy
Epot(MMFF94)=86.8461 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 454.527 g/mol
• logS: -3.9255
• SlogP: 2.9865
• Reactive groups: 0

Topological Properties

• Globularity: 0.0281871
• Sterimol/B1: 2.4074
• Sterimol/B2: 3.07443
• Sterimol/B3: 3.43438
• Sterimol/B4: 12.6019
• Sterimol/L: 22.2661

Surface and Volume Properties

• Accessible surface: 801.865
• Positive charged surface: 560.351
• Negative charged surface: 241.513
• Volume: 438.125
• Hydrophobic surface: 570.486
• Hydrophilic surface: 231.379

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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