ANALYTICONDISCOVERY-ZINC03838728

MMsINC code: MMs00026136

• Type: Neutral
• Formula: C₂₆H₃₅N₅O₅
• SMILES: O(C(=O)C(NC(=O)C1N(CCN(C1)C(=O)C)C(=O)NC1CCCCC1)Cc1c2c([nH]c1)cccc2)C
• InChI: InChI=1/C26H35N5O5/c1-17(32)30-12-13-31(26(35)28-19-8-4-3-5-9-19)23(16-30)24(33)29-22(25(34)36-2)14-18-15-27-21-11-7-6-10-20(18)21/h6-7,10-11,15,19,22-23,27H,3-5,8-9,12-14,16H2,1-2H3,(H,28,35)(H,29,33)/t22-,23+/m1/s1

Potential Energy
Epot(MMFF94)=122.253 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 497.596 g/mol
• logS: -3.89227
• SlogP: 1.94317
• Reactive groups: 0

Topological Properties

• Globularity: 0.103143
• Sterimol/B1: 2.29527
• Sterimol/B2: 3.97096
• Sterimol/B3: 4.46134
• Sterimol/B4: 13.8664
• Sterimol/L: 18.0815

Surface and Volume Properties

• Accessible surface: 796.478
• Positive charged surface: 585.674
• Negative charged surface: 207.416
• Volume: 477.25
• Hydrophobic surface: 667.625
• Hydrophilic surface: 128.853

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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