ANALYTICONDISCOVERY-ZINC05398507

MMsINC code: MMs00036190

• Type: Neutral
• Formula: C₁₉H₂₇N₅O₅
• SMILES: O(C(=O)C(NC(=O)C1N(CCN(C1)C(=O)c1cccnc1)C(=O)NC(C)C)C)C
• InChI: InChI=1/C19H27N5O5/c1-12(2)21-19(28)24-9-8-23(17(26)14-6-5-7-20-10-14)11-15(24)16(25)22-13(3)18(27)29-4/h5-7,10,12-13,15H,8-9,11H2,1-4H3,(H,21,28)(H,22,25)/t13-,15-/m1/s1

Potential Energy
Epot(MMFF94)=139.179 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 405.455 g/mol
• logS: -1.78589
• SlogP: 0.0037
• Reactive groups: 0

Topological Properties

• Globularity: 0.0553395
• Sterimol/B1: 2.29599
• Sterimol/B2: 3.18594
• Sterimol/B3: 4.75449
• Sterimol/B4: 10.3494
• Sterimol/L: 18.6559

Surface and Volume Properties

• Accessible surface: 689.285
• Positive charged surface: 517.056
• Negative charged surface: 172.229
• Volume: 379.625
• Hydrophobic surface: 500.802
• Hydrophilic surface: 188.483

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