ANALYTICONDISCOVERY-ZINC08297068

MMsINC code: MMs00039699

• Type: Neutral
• Formula: C₂₅H₂₇N₃O₅
• SMILES: O=C1Nc2c(cc(cc2)-c2ccccc2)C(=O)N2C1CC(NC(=O)CC(CC(O)=O)(C)C)C2
• InChI: InChI=1/C25H27N3O5/c1-25(2,13-22(30)31)12-21(29)26-17-11-20-23(32)27-19-9-8-16(15-6-4-3-5-7-15)10-18(19)24(33)28(20)14-17/h3-10,17,20H,11-14H2,1-2H3,(H,26,29)(H,27,32)(H,30,31)/t17-,20-/m0/s1

Potential Energy
Epot(MMFF94)=154.608 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 449.507 g/mol
• logS: -5.7174
• SlogP: 2.896
• Reactive groups: 0

Topological Properties

• Globularity: 0.0240069
• Sterimol/B1: 2.11201
• Sterimol/B2: 4.93592
• Sterimol/B3: 5.05412
• Sterimol/B4: 6.95596
• Sterimol/L: 22.6666

Surface and Volume Properties

• Accessible surface: 718.02
• Positive charged surface: 432.929
• Negative charged surface: 274.645
• Volume: 417.25
• Hydrophobic surface: 485.734
• Hydrophilic surface: 232.286

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• 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