PHARMEK-ZINC01275803

MMsINC code: MMs02620435

• Type: Neutral
• Formula: C₂₆H₂₆N₄O₅
• SMILES: OC1=NC(=O)C(\C=N\C(Cc2c3c([nH]c2)cccc3)C(OC(C)C)=O)C(=O)N1c1ccccc1C
• InChI: InChI=1/C26H26N4O5/c1-15(2)35-25(33)21(12-17-13-27-20-10-6-5-9-18(17)20)28-14-19-23(31)29-26(34)30(24(19)32)22-11-7-4-8-16(22)3/h4-11,13-15,19,21,27H,12H2,1-3H3,(H,29,31,34)/b28-14+/t19-,21-/m1/s1

Potential Energy
Epot(MMFF94)=81.7711 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 474.517 g/mol
• logS: -5.38983
• SlogP: 3.51339
• Reactive groups: 0

Topological Properties

• Globularity: 0.136664
• Sterimol/B1: 2.60395
• Sterimol/B2: 6.7399
• Sterimol/B3: 6.85412
• Sterimol/B4: 7.69796
• Sterimol/L: 16.2679

Surface and Volume Properties

• Accessible surface: 773.388
• Positive charged surface: 466.869
• Negative charged surface: 303.619
• Volume: 446.375
• Hydrophobic surface: 556.201
• Hydrophilic surface: 217.187

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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