ANALYTICONDISCOVERY-ZINC03838902

MMsINC code: MMs00026272

• Type: Neutral
• Formula: C₂₁H₃₃N₅O₅
• SMILES: O(C(=O)C(NC(=O)C1N(CC(NC(=O)NC(C)C)C1)C(=O)c1n(ccc1)C)C(C)C)C
• InChI: InChI=1/C21H33N5O5/c1-12(2)17(20(29)31-6)24-18(27)16-10-14(23-21(30)22-13(3)4)11-26(16)19(28)15-8-7-9-25(15)5/h7-9,12-14,16-17H,10-11H2,1-6H3,(H,24,27)(H2,22,23,30)/t14-,16-,17+/m0/s1

Potential Energy
Epot(MMFF94)=88.0311 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: 0.0684288
• Sterimol/B1: 2.36104
• Sterimol/B2: 4.03784
• Sterimol/B3: 5.76759
• Sterimol/B4: 9.75065
• Sterimol/L: 19.7638

Surface and Volume Properties

• Accessible surface: 755.509
• Positive charged surface: 545.715
• Negative charged surface: 209.794
• Volume: 420.5
• Hydrophobic surface: 523.966
• Hydrophilic surface: 231.543

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