PUBCHEM-ZINC02155698

MMsINC code: MMs02877428

• Type: Neutral
• Formula: C₂₃H₂₇N₃O₂
• SMILES: O=C(NCCCCCC(=O)NCCc1c2c([nH]c1)cccc2)c1ccccc1
• InChI: InChI=1/C23H27N3O2/c27-22(24-16-14-19-17-26-21-12-7-6-11-20(19)21)13-5-2-8-15-25-23(28)18-9-3-1-4-10-18/h1,3-4,6-7,9-12,17,26H,2,5,8,13-16H2,(H,24,27)(H,25,28)

Potential Energy
Epot(MMFF94)=51.8371 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 377.488 g/mol
• logS: -4.31008
• SlogP: 3.81697
• Reactive groups: 0

Topological Properties

• Globularity: 0.0252797
• Sterimol/B1: 2.83077
• Sterimol/B2: 3.17084
• Sterimol/B3: 4.7688
• Sterimol/B4: 5.61244
• Sterimol/L: 24.6391

Surface and Volume Properties

• Accessible surface: 734.99
• Positive charged surface: 473.357
• Negative charged surface: 256.219
• Volume: 387.625
• Hydrophobic surface: 594.573
• Hydrophilic surface: 140.417

Pharmacophoric Properties

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