NCID-ZINC05699035

MMsINC code: MMs02486081

• Type: Neutral
• Formula: C₂₄H₃₁N₇O₆
• SMILES: O1C(CO)C(NC(=O)C(NC(=O)C)Cc2ccc(OC)cc2)C(O)C1n1c2ncnc(N(C)C)c2nc1
• InChI: InChI=1/C24H31N7O6/c1-13(33)28-16(9-14-5-7-15(36-4)8-6-14)23(35)29-18-17(10-32)37-24(20(18)34)31-12-27-19-21(30(2)3)25-11-26-22(19)31/h5-8,11-12,16-18,20,24,32,34H,9-10H2,1-4H3,(H,28,33)(H,29,35)/t16-,17+,18-,20-,24+/m1/s1

Potential Energy
Epot(MMFF94)=203.218 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 513.555 g/mol
• logS: -3.604
• SlogP: -0.52083
• Reactive groups: 0

Topological Properties

• Globularity: 0.0487015
• Sterimol/B1: 2.96646
• Sterimol/B2: 3.83228
• Sterimol/B3: 4.89471
• Sterimol/B4: 9.20116
• Sterimol/L: 20.943

Surface and Volume Properties

• Accessible surface: 808.159
• Positive charged surface: 632.705
• Negative charged surface: 175.454
• Volume: 469.125
• Hydrophobic surface: 585.916
• Hydrophilic surface: 222.243

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0