ANALYTICONDISCOVERY-ZINC03840243

MMsINC code: MMs00027100

• Type: Neutral
• Formula: C₂₆H₃₀N₄O₅
• SMILES: O(C1C=C(CC(O)C1O)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)N)c1cc(N(C)C)ccc1
• InChI: InChI=1/C26H30N4O5/c1-30(2)17-6-5-7-18(13-17)35-23-12-15(11-22(31)24(23)32)26(34)29-21(25(27)33)10-16-14-28-20-9-4-3-8-19(16)20/h3-9,12-14,21-24,28,31-32H,10-11H2,1-2H3,(H2,27,33)(H,29,34)/t21-,22-,23-,24-/m1/s1

Potential Energy
Epot(MMFF94)=132.799 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 478.549 g/mol
• logS: -4.07416
• SlogP: 1.24597
• Reactive groups: 0

Topological Properties

• Globularity: 0.202456
• Sterimol/B1: 2.85267
• Sterimol/B2: 5.36457
• Sterimol/B3: 5.72261
• Sterimol/B4: 8.9262
• Sterimol/L: 17.3369

Surface and Volume Properties

• Accessible surface: 772.954
• Positive charged surface: 521.16
• Negative charged surface: 248.347
• Volume: 453.875
• Hydrophobic surface: 520.076
• Hydrophilic surface: 252.878

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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