IFLAB-ZINC04314870

MMsINC code: MMs02039052

• Type: Neutral
• Formula: C₂₀H₂₃N₅O₃
• SMILES: O=C1NC(=O)N(c2nc(n(c12)CC(=O)c1ccccc1)NC1CCCCC1)C
• InChI: InChI=1/C20H23N5O3/c1-24-17-16(18(27)23-20(24)28)25(12-15(26)13-8-4-2-5-9-13)19(22-17)21-14-10-6-3-7-11-14/h2,4-5,8-9,14H,3,6-7,10-12H2,1H3,(H,21,22)(H,23,27,28)

Potential Energy
Epot(MMFF94)=2.27413 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 381.436 g/mol
• logS: -4.76291
• SlogP: 3.0766
• Reactive groups: 0

Topological Properties

• Globularity: 0.109174
• Sterimol/B1: 3.58922
• Sterimol/B2: 3.60186
• Sterimol/B3: 4.10371
• Sterimol/B4: 9.72978
• Sterimol/L: 15.3445

Surface and Volume Properties

• Accessible surface: 646.656
• Positive charged surface: 446.001
• Negative charged surface: 200.655
• Volume: 357.875
• Hydrophobic surface: 486.327
• Hydrophilic surface: 160.329

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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