NCID-ZINC05699034

MMsINC code: MMs02486080

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=203.153 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: 0.0544334
• Sterimol/B1: 2.54138
• Sterimol/B2: 2.56941
• Sterimol/B3: 6.49109
• Sterimol/B4: 10.5361
• Sterimol/L: 19.6755

Surface and Volume Properties

• Accessible surface: 801.706
• Positive charged surface: 624.658
• Negative charged surface: 177.047
• Volume: 468.875
• Hydrophobic surface: 570.631
• Hydrophilic surface: 231.075

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