PUBCHEM-ZINC01358226

MMsINC code: MMs02799192

• Type: Neutral
• Formula: C₂₂H₂₇N₃O₂
• SMILES: O=C(Nc1ncc(NC(=O)CCc2ccccc2)c(c1)C)C1CCCCC1
• InChI: InChI=1/C22H27N3O2/c1-16-14-20(25-22(27)18-10-6-3-7-11-18)23-15-19(16)24-21(26)13-12-17-8-4-2-5-9-17/h2,4-5,8-9,14-15,18H,3,6-7,10-13H2,1H3,(H,24,26)(H,23,25,27)

Potential Energy
Epot(MMFF94)=72.1049 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 365.477 g/mol
• logS: -4.56846
• SlogP: 4.48009
• Reactive groups: 0

Topological Properties

• Globularity: 0.0253478
• Sterimol/B1: 2.16463
• Sterimol/B2: 2.92067
• Sterimol/B3: 3.92762
• Sterimol/B4: 8.224
• Sterimol/L: 22.3164

Surface and Volume Properties

• Accessible surface: 688.349
• Positive charged surface: 478.135
• Negative charged surface: 210.214
• Volume: 373
• Hydrophobic surface: 603.101
• Hydrophilic surface: 85.248

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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