ANALYTICONDISCOVERY-ZINC03838911

MMsINC code: MMs00026279

• Type: Neutral
• Formula: C₂₁H₃₁N₅O₅
• SMILES: O(C(=O)C(NC(=O)C1N(CC(NC(=O)NCC=C)C1)C(=O)c1n(ccc1)C)C(C)C)C
• InChI: InChI=1/C21H31N5O5/c1-6-9-22-21(30)23-14-11-16(18(27)24-17(13(2)3)20(29)31-5)26(12-14)19(28)15-8-7-10-25(15)4/h6-8,10,13-14,16-17H,1,9,11-12H2,2-5H3,(H,24,27)(H2,22,23,30)/t14-,16-,17+/m0/s1

Potential Energy
Epot(MMFF94)=84.6524 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: 0.0669031
• Sterimol/B1: 2.33496
• Sterimol/B2: 4.2437
• Sterimol/B3: 5.76988
• Sterimol/B4: 9.75951
• Sterimol/L: 19.9481

Surface and Volume Properties

• Accessible surface: 753.883
• Positive charged surface: 530.586
• Negative charged surface: 223.297
• Volume: 416.125
• Hydrophobic surface: 497.706
• Hydrophilic surface: 256.177

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