PUBCHEM-ZINC05757269

MMsINC code: MMs03372514

• Type: Neutral
• Formula: C₂₀H₂₁N₃O₃
• SMILES: o1cccc1CNC(=O)C1CCCCC1c1nc(O)c2c(n1)cccc2
• InChI: InChI=1/C20H21N3O3/c24-19(21-12-13-6-5-11-26-13)15-8-2-1-7-14(15)18-22-17-10-4-3-9-16(17)20(25)23-18/h3-6,9-11,14-15H,1-2,7-8,12H2,(H,21,24)(H,22,23,25)/t14-,15+/m0/s1

Potential Energy
Epot(MMFF94)=61.1377 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 351.406 g/mol
• logS: -4.85648
• SlogP: 3.785
• Reactive groups: 0

Topological Properties

• Globularity: 0.154919
• Sterimol/B1: 2.95303
• Sterimol/B2: 3.57876
• Sterimol/B3: 5.20825
• Sterimol/B4: 8.74644
• Sterimol/L: 15.4917

Surface and Volume Properties

• Accessible surface: 607.659
• Positive charged surface: 382.722
• Negative charged surface: 219.53
• Volume: 329.125
• Hydrophobic surface: 491.996
• Hydrophilic surface: 115.663

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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