ANALYTICONDISCOVERY-ZINC04277850

MMsINC code: MMs00035388

• Type: Neutral
• Formula: C₂₂H₃₁N₅O₄
• SMILES: O=C(N1CC(N(CC1)C(=O)C)C(=O)NC(CC1CCCCC1)C(=O)N)c1cccnc1
• InChI: InChI=1/C22H31N5O4/c1-15(28)27-11-10-26(22(31)17-8-5-9-24-13-17)14-19(27)21(30)25-18(20(23)29)12-16-6-3-2-4-7-16/h5,8-9,13,16,18-19H,2-4,6-7,10-12,14H2,1H3,(H2,23,29)(H,25,30)/t18-,19-/m0/s1

Potential Energy
Epot(MMFF94)=148.917 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 429.521 g/mol
• logS: -3.84383
• SlogP: 0.695
• Reactive groups: 0

Topological Properties

• Globularity: 0.128588
• Sterimol/B1: 2.02035
• Sterimol/B2: 3.03026
• Sterimol/B3: 5.42244
• Sterimol/B4: 9.96425
• Sterimol/L: 15.5223

Surface and Volume Properties

• Accessible surface: 683.008
• Positive charged surface: 511.194
• Negative charged surface: 171.814
• Volume: 409.5
• Hydrophobic surface: 511.565
• Hydrophilic surface: 171.443

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