ANALYTICONDISCOVERY-ZINC04201062

MMsINC code: MMs00029741

• Type: Neutral
• Formula: C₂₅H₃₀N₆O₅
• SMILES: o1cccc1C(=O)N1CCC(NC(=O)NC(C)C)C1C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)N
• InChI: InChI=1/C25H30N6O5/c1-14(2)28-25(35)30-18-9-10-31(24(34)20-8-5-11-36-20)21(18)23(33)29-19(22(26)32)12-15-13-27-17-7-4-3-6-16(15)17/h3-8,11,13-14,18-19,21,27H,9-10,12H2,1-2H3,(H2,26,32)(H,29,33)(H2,28,30,35)/t18-,19+,21-/m0/s1

Potential Energy
Epot(MMFF94)=75.8263 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 494.552 g/mol
• logS: -4.76581
• SlogP: 1.26437
• Reactive groups: 1

Topological Properties

• Globularity: 0.231308
• Sterimol/B1: 4.76776
• Sterimol/B2: 4.90879
• Sterimol/B3: 6.07989
• Sterimol/B4: 9.26722
• Sterimol/L: 17.244

Surface and Volume Properties

• Accessible surface: 745.517
• Positive charged surface: 465.049
• Negative charged surface: 277.588
• Volume: 462.625
• Hydrophobic surface: 517.918
• Hydrophilic surface: 227.599

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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