ANALYTICONDISCOVERY-ZINC04277922

MMsINC code: MMs00035459

• Type: Neutral
• Formula: C₂₀H₂₅N₅O₄
• SMILES: O=C(NC(Cc1c2c([nH]c1)cccc2)C(=O)N)C1N(CCN(C1)C(=O)C)C(=O)C
• InChI: InChI=1/C20H25N5O4/c1-12(26)24-7-8-25(13(2)27)18(11-24)20(29)23-17(19(21)28)9-14-10-22-16-6-4-3-5-15(14)16/h3-6,10,17-18,22H,7-9,11H2,1-2H3,(H2,21,28)(H,23,29)/t17-,18+/m1/s1

Potential Energy
Epot(MMFF94)=149.863 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 399.451 g/mol
• logS: -2.45766
• SlogP: -0.24033
• Reactive groups: 0

Topological Properties

• Globularity: 0.0922238
• Sterimol/B1: 2.52319
• Sterimol/B2: 3.92798
• Sterimol/B3: 4.23834
• Sterimol/B4: 9.88419
• Sterimol/L: 14.5049

Surface and Volume Properties

• Accessible surface: 650.353
• Positive charged surface: 426.815
• Negative charged surface: 218.768
• Volume: 371.125
• Hydrophobic surface: 449.072
• Hydrophilic surface: 201.281

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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