ASINEX-ZINC01353082

MMsINC code: MMs00243347

• Type: Neutral
• Formula: C₂₄H₂₇N₃O₃
• SMILES: O1CCCC1CN(CC1=Cc2cc(ccc2NC1=O)C)C(=O)NCc1ccccc1
• InChI: InChI=1/C24H27N3O3/c1-17-9-10-22-19(12-17)13-20(23(28)26-22)15-27(16-21-8-5-11-30-21)24(29)25-14-18-6-3-2-4-7-18/h2-4,6-7,9-10,12-13,21H,5,8,11,14-16H2,1H3,(H,25,29)(H,26,28)/t21-/m0/s1

Potential Energy
Epot(MMFF94)=43.9531 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 405.498 g/mol
• logS: -5.06942
• SlogP: 3.98772
• Reactive groups: 0

Topological Properties

• Globularity: 0.0882594
• Sterimol/B1: 3.39382
• Sterimol/B2: 3.76881
• Sterimol/B3: 4.51409
• Sterimol/B4: 7.93881
• Sterimol/L: 17.6392

Surface and Volume Properties

• Accessible surface: 696.079
• Positive charged surface: 466.012
• Negative charged surface: 230.067
• Volume: 401.625
• Hydrophobic surface: 604.981
• Hydrophilic surface: 91.098

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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