ANALYTICONDISCOVERY-ZINC04277842

MMsINC code: MMs00035380

• Type: Neutral
• Formula: C₂₆H₃₃N₅O₆
• SMILES: O(C)c1ccc(cc1)CC(NC(=O)C1N(CCN(C1)C(=O)c1cccnc1)C(=O)NC(C)C)C(OC)=O
• InChI: InChI=1/C26H33N5O6/c1-17(2)28-26(35)31-13-12-30(24(33)19-6-5-11-27-15-19)16-22(31)23(32)29-21(25(34)37-4)14-18-7-9-20(36-3)10-8-18/h5-11,15,17,21-22H,12-14,16H2,1-4H3,(H,28,35)(H,29,32)/t21-,22+/m0/s1

Potential Energy
Epot(MMFF94)=184.605 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 511.579 g/mol
• logS: -3.33843
• SlogP: 1.23507
• Reactive groups: 0

Topological Properties

• Globularity: 0.0833336
• Sterimol/B1: 2.7651
• Sterimol/B2: 3.55546
• Sterimol/B3: 4.02617
• Sterimol/B4: 12.1649
• Sterimol/L: 16.9078

Surface and Volume Properties

• Accessible surface: 825.342
• Positive charged surface: 620.965
• Negative charged surface: 204.378
• Volume: 481.625
• Hydrophobic surface: 670.983
• Hydrophilic surface: 154.359

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