ANALYTICONDISCOVERY-ZINC03839218

MMsINC code: MMs00026448

• Type: Neutral
• Formula: C₂₁H₃₁N₅O₅
• SMILES: O(C(=O)C(NC(=O)C1N(CCC1NC(=O)NCC=C)C(=O)c1n(ccc1)C)C(C)C)C
• InChI: InChI=1/C21H31N5O5/c1-6-10-22-21(30)23-14-9-12-26(19(28)15-8-7-11-25(15)4)17(14)18(27)24-16(13(2)3)20(29)31-5/h6-8,11,13-14,16-17H,1,9-10,12H2,2-5H3,(H,24,27)(H2,22,23,30)/t14-,16+,17-/m0/s1

Potential Energy
Epot(MMFF94)=77.5616 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 433.509 g/mol
• logS: -2.08729
• SlogP: 0.7664
• Reactive groups: 1

Topological Properties

• Globularity: 0.146124
• Sterimol/B1: 2.42947
• Sterimol/B2: 6.05416
• Sterimol/B3: 6.62551
• Sterimol/B4: 8.77058
• Sterimol/L: 18.0612

Surface and Volume Properties

• Accessible surface: 745.846
• Positive charged surface: 521.892
• Negative charged surface: 223.954
• Volume: 418
• Hydrophobic surface: 500.422
• Hydrophilic surface: 245.424

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1