ANALYTICONDISCOVERY-ZINC03842133

MMsINC code: MMs00028914

• Type: Neutral
• Formula: C₂₀H₂₉N₅O₅
• SMILES: O(C(=O)C(NC(=O)C1N(CCN(C1)C(=O)NC(C)C)C(=O)C)Cc1cccnc1)C
• InChI: InChI=1/C20H29N5O5/c1-13(2)22-20(29)24-8-9-25(14(3)26)17(12-24)18(27)23-16(19(28)30-4)10-15-6-5-7-21-11-15/h5-7,11,13,16-17H,8-10,12H2,1-4H3,(H,22,29)(H,23,27)/t16-,17+/m1/s1

Potential Energy
Epot(MMFF94)=137.213 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 419.482 g/mol
• logS: -1.52751
• SlogP: -0.06743
• Reactive groups: 0

Topological Properties

• Globularity: 0.0563702
• Sterimol/B1: 2.07542
• Sterimol/B2: 4.91197
• Sterimol/B3: 5.78227
• Sterimol/B4: 8.0925
• Sterimol/L: 18.1968

Surface and Volume Properties

• Accessible surface: 705.359
• Positive charged surface: 527.42
• Negative charged surface: 177.939
• Volume: 398.25
• Hydrophobic surface: 560.124
• Hydrophilic surface: 145.235

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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