NCID-ZINC04887500

MMsINC code: MMs02412839

• Type: Neutral
• Formula: C₃₁H₂₅N₅O₇
• SMILES: O1C(COC(=O)c2ccccc2)C(OC(=O)c2ccccc2)CC1n1c2N=C(NC(=O)c2nc1)NC(=O)c1ccccc1
• InChI: InChI=1/C31H25N5O7/c37-27(19-10-4-1-5-11-19)34-31-33-26-25(28(38)35-31)32-18-36(26)24-16-22(43-30(40)21-14-8-3-9-15-21)23(42-24)17-41-29(39)20-12-6-2-7-13-20/h1-15,18,22-24H,16-17H2,(H2,33,34,35,37,38)/t22-,23-,24+/m0/s1

Potential Energy
Epot(MMFF94)=150.069 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 579.569 g/mol
• logS: -7.87641
• SlogP: 3.5096
• Reactive groups: 0

Topological Properties

• Globularity: 0.0658749
• Sterimol/B1: 2.56807
• Sterimol/B2: 6.42581
• Sterimol/B3: 7.67125
• Sterimol/B4: 8.61086
• Sterimol/L: 22.5328

Surface and Volume Properties

• Accessible surface: 899.319
• Positive charged surface: 501.162
• Negative charged surface: 398.157
• Volume: 518.375
• Hydrophobic surface: 679.351
• Hydrophilic surface: 219.968

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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