IFLAB-ZINC04939578

MMsINC code: MMs02067156

• Type: Neutral
• Formula: C₂₀H₂₇N₃O₄
• SMILES: OC(=O)C(NCCC=1CCCCC=1)CC(=O)Nc1ccc(NC(=O)C)cc1
• InChI: InChI=1/C20H27N3O4/c1-14(24)22-16-7-9-17(10-8-16)23-19(25)13-18(20(26)27)21-12-11-15-5-3-2-4-6-15/h5,7-10,18,21H,2-4,6,11-13H2,1H3,(H,22,24)(H,23,25)(H,26,27)/t18-/m0/s1

Potential Energy
Epot(MMFF94)=81.3663 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 373.453 g/mol
• logS: -3.40847
• SlogP: 2.9069
• Reactive groups: 0

Topological Properties

• Globularity: 0.0346376
• Sterimol/B1: 2.60886
• Sterimol/B2: 2.78166
• Sterimol/B3: 3.94613
• Sterimol/B4: 9.70723
• Sterimol/L: 19.3977

Surface and Volume Properties

• Accessible surface: 688.956
• Positive charged surface: 473.854
• Negative charged surface: 215.103
• Volume: 363.875
• Hydrophobic surface: 492.907
• Hydrophilic surface: 196.049

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• 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