ANALYTICONDISCOVERY-ZINC04221858

MMsINC code: MMs00030248

• Type: Neutral
• Formula: C₂₄H₃₅N₅O₆
• SMILES: OC1C(NC(=O)C(NC)C(C)C)CC(O)(CC1O)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)N
• InChI: InChI=1/C24H35N5O6/c1-12(2)19(26-3)22(33)28-17-9-24(35,10-18(30)20(17)31)23(34)29-16(21(25)32)8-13-11-27-15-7-5-4-6-14(13)15/h4-7,11-12,16-20,26-27,30-31,35H,8-10H2,1-3H3,(H2,25,32)(H,28,33)(H,29,34)/t16-,17+,18-,19+,20-,24+/m1/s1

Potential Energy
Epot(MMFF94)=126.126 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 489.573 g/mol
• logS: -2.77596
• SlogP: -1.34403
• Reactive groups: 0

Topological Properties

• Globularity: 0.09245
• Sterimol/B1: 2.33157
• Sterimol/B2: 5.57246
• Sterimol/B3: 5.84583
• Sterimol/B4: 7.40593
• Sterimol/L: 17.8562

Surface and Volume Properties

• Accessible surface: 778.771
• Positive charged surface: 544.951
• Negative charged surface: 230.031
• Volume: 462.375
• Hydrophobic surface: 458.826
• Hydrophilic surface: 319.945

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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