PUBCHEM-ZINC06096618

MMsINC code: MMs03542727

• Type: Neutral
• Formula: C₂₀H₂₇N₃O₃
• SMILES: O=C1N2C(CCC2)C(=O)NCCCCCC(=O)NC1Cc1ccccc1
• InChI: InChI=1/C20H27N3O3/c24-18-11-5-2-6-12-21-19(25)17-10-7-13-23(17)20(26)16(22-18)14-15-8-3-1-4-9-15/h1,3-4,8-9,16-17H,2,5-7,10-14H2,(H,21,25)(H,22,24)/t16-,17-/m0/s1

Potential Energy
Epot(MMFF94)=114.494 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 357.454 g/mol
• logS: -3.02008
• SlogP: 1.39507
• Reactive groups: 0

Topological Properties

• Globularity: 0.0996008
• Sterimol/B1: 2.83918
• Sterimol/B2: 3.65629
• Sterimol/B3: 6.31349
• Sterimol/B4: 6.38041
• Sterimol/L: 14.5361

Surface and Volume Properties

• Accessible surface: 571.471
• Positive charged surface: 400.188
• Negative charged surface: 171.283
• Volume: 348.875
• Hydrophobic surface: 500.982
• Hydrophilic surface: 70.489

Pharmacophoric Properties

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