ANALYTICONDISCOVERY-ZINC08296929

MMsINC code: MMs00039640

• Type: Neutral
• Formula: C₂₆H₂₄N₄O₅
• SMILES: O(C)c1cc(OC)ccc1-c1cc2c(NC(=O)C3N(CC(NC(=O)c4cccnc4)C3)C2=O)cc1
• InChI: InChI=1/C26H24N4O5/c1-34-18-6-7-19(23(12-18)35-2)15-5-8-21-20(10-15)26(33)30-14-17(11-22(30)25(32)29-21)28-24(31)16-4-3-9-27-13-16/h3-10,12-13,17,22H,11,14H2,1-2H3,(H,28,31)(H,29,32)/t17-,22-/m0/s1

Potential Energy
Epot(MMFF94)=159.749 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 472.501 g/mol
• logS: -5.33603
• SlogP: 2.731
• Reactive groups: 0

Topological Properties

• Globularity: 0.0433645
• Sterimol/B1: 2.20721
• Sterimol/B2: 2.98436
• Sterimol/B3: 5.06768
• Sterimol/B4: 8.63116
• Sterimol/L: 23.0767

Surface and Volume Properties

• Accessible surface: 762.703
• Positive charged surface: 535.737
• Negative charged surface: 221.731
• Volume: 430.875
• Hydrophobic surface: 603.952
• Hydrophilic surface: 158.751

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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