ANALYTICONDISCOVERY-ZINC08294980

MMsINC code: MMs00039064

• Type: Neutral
• Formula: C₂₁H₃₃N₅O₅
• SMILES: O(C(=O)C(NC(=O)C1N(CCC1NC(=O)NC(C)C)C(=O)c1n(ccc1)C)C(C)C)C
• InChI: InChI=1/C21H33N5O5/c1-12(2)16(20(29)31-6)24-18(27)17-14(23-21(30)22-13(3)4)9-11-26(17)19(28)15-8-7-10-25(15)5/h7-8,10,12-14,16-17H,9,11H2,1-6H3,(H,24,27)(H2,22,23,30)/t14-,16+,17-/m0/s1

Potential Energy
Epot(MMFF94)=80.5637 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 435.525 g/mol
• logS: -2.24548
• SlogP: 0.9888
• Reactive groups: 1

Topological Properties

• Globularity: 0.141698
• Sterimol/B1: 2.41514
• Sterimol/B2: 6.2547
• Sterimol/B3: 6.52379
• Sterimol/B4: 8.37837
• Sterimol/L: 17.7932

Surface and Volume Properties

• Accessible surface: 749.153
• Positive charged surface: 541.088
• Negative charged surface: 208.065
• Volume: 422.125
• Hydrophobic surface: 530.226
• Hydrophilic surface: 218.927

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