ANALYTICONDISCOVERY-ZINC04221942

MMsINC code: MMs00030344

• Type: Neutral
• Formula: C₂₆H₃₄N₆O₅
• SMILES: O(C)c1ccc(cc1)CC(NC(=O)C1N(CCC(NC(=O)c2ccncc2)C1)C(=O)C(NC)C)C(=O)N
• InChI: InChI=1/C26H34N6O5/c1-16(28-2)26(36)32-13-10-19(30-24(34)18-8-11-29-12-9-18)15-22(32)25(35)31-21(23(27)33)14-17-4-6-20(37-3)7-5-17/h4-9,11-12,16,19,21-22,28H,10,13-15H2,1-3H3,(H2,27,33)(H,30,34)(H,31,35)/t16-,19-,21-,22-/m0/s1

Potential Energy
Epot(MMFF94)=167.609 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 510.595 g/mol
• logS: -3.31686
• SlogP: 0.00027
• Reactive groups: 0

Topological Properties

• Globularity: 0.250957
• Sterimol/B1: 2.35025
• Sterimol/B2: 2.98046
• Sterimol/B3: 7.89545
• Sterimol/B4: 10.6891
• Sterimol/L: 18.0693

Surface and Volume Properties

• Accessible surface: 769.23
• Positive charged surface: 552.232
• Negative charged surface: 216.999
• Volume: 484.875
• Hydrophobic surface: 568.138
• Hydrophilic surface: 201.092

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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