ANALYTICONDISCOVERY-ZINC04277934

MMsINC code: MMs00035464

• Type: Neutral
• Formula: C₂₆H₃₀N₆O₅
• SMILES: O(CC(=O)N1CCN(CC1C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)N)C(=O)Nc1ccccc1)C
• InChI: InChI=1/C26H30N6O5/c1-37-16-23(33)32-12-11-31(26(36)29-18-7-3-2-4-8-18)15-22(32)25(35)30-21(24(27)34)13-17-14-28-20-10-6-5-9-19(17)20/h2-10,14,21-22,28H,11-13,15-16H2,1H3,(H2,27,34)(H,29,36)(H,30,35)/t21-,22+/m1/s1

Potential Energy
Epot(MMFF94)=178.322 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 506.563 g/mol
• logS: -4.25066
• SlogP: 1.07177
• Reactive groups: 0

Topological Properties

• Globularity: 0.0800113
• Sterimol/B1: 2.02181
• Sterimol/B2: 3.75189
• Sterimol/B3: 4.38385
• Sterimol/B4: 14.555
• Sterimol/L: 17.7182

Surface and Volume Properties

• Accessible surface: 798.652
• Positive charged surface: 544.365
• Negative charged surface: 250.32
• Volume: 470.125
• Hydrophobic surface: 608.377
• Hydrophilic surface: 190.275

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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