ANALYTICONDISCOVERY-ZINC04147974

MMsINC code: MMs00029235

• Type: Neutral
• Formula: C₂₄H₂₉N₅O₆
• SMILES: O(C(=O)C(NC(=O)C1N(CCN(C1)C(=O)Nc1ccccc1)C(=O)COC)Cc1cccnc1)C
• InChI: InChI=1/C24H29N5O6/c1-34-16-21(30)29-12-11-28(24(33)26-18-8-4-3-5-9-18)15-20(29)22(31)27-19(23(32)35-2)13-17-7-6-10-25-14-17/h3-10,14,19-20H,11-13,15-16H2,1-2H3,(H,26,33)(H,27,31)/t19-,20-/m1/s1

Potential Energy
Epot(MMFF94)=164.596 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 483.525 g/mol
• logS: -2.83223
• SlogP: 0.67317
• Reactive groups: 0

Topological Properties

• Globularity: 0.0644274
• Sterimol/B1: 2.1249
• Sterimol/B2: 2.39615
• Sterimol/B3: 5.15703
• Sterimol/B4: 12.6474
• Sterimol/L: 19.2598

Surface and Volume Properties

• Accessible surface: 759.502
• Positive charged surface: 559.1
• Negative charged surface: 200.402
• Volume: 449.875
• Hydrophobic surface: 648.211
• Hydrophilic surface: 111.291

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: 1
• Oprea's lead like rule: 0