NCID-ZINC01558302

MMsINC code: MMs02221311

• Type: Neutral
• Formula: C₁₉H₂₇N₅O₄
• SMILES: O(C(C)(C)C)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)NC(C(=O)NN)C
• InChI: InChI=1/C19H27N5O4/c1-11(16(25)24-20)22-17(26)15(23-18(27)28-19(2,3)4)9-12-10-21-14-8-6-5-7-13(12)14/h5-8,10-11,15,21H,9,20H2,1-4H3,(H,22,26)(H,23,27)(H,24,25)/t11-,15+/m0/s1

Potential Energy
Epot(MMFF94)=110.775 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 389.456 g/mol
• logS: -3.6991
• SlogP: 1.09827
• Reactive groups: 0

Topological Properties

• Globularity: 0.0770223
• Sterimol/B1: 2.06552
• Sterimol/B2: 4.83216
• Sterimol/B3: 5.1195
• Sterimol/B4: 10.2721
• Sterimol/L: 15.979

Surface and Volume Properties

• Accessible surface: 669.565
• Positive charged surface: 429.893
• Negative charged surface: 235.679
• Volume: 372.5
• Hydrophobic surface: 376.87
• Hydrophilic surface: 292.695

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 4
• 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