ENAMINE-ZINC04477228

MMsINC code: MMs01540408

• Type: Neutral
• Formula: C₂₀H₂₇N₃O₃
• SMILES: O=C1N(CC(=O)NC2CCCCC2C)C(=O)NC1(CC)c1ccccc1
• InChI: InChI=1/C20H27N3O3/c1-3-20(15-10-5-4-6-11-15)18(25)23(19(26)22-20)13-17(24)21-16-12-8-7-9-14(16)2/h4-6,10-11,14,16H,3,7-9,12-13H2,1-2H3,(H,21,24)(H,22,26)/t14-,16+,20-/m0/s1

Potential Energy
Epot(MMFF94)=45.5092 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 357.454 g/mol
• logS: -4.17685
• SlogP: 2.8501
• Reactive groups: 0

Topological Properties

• Globularity: 0.118365
• Sterimol/B1: 2.04658
• Sterimol/B2: 3.26582
• Sterimol/B3: 5.17248
• Sterimol/B4: 8.83514
• Sterimol/L: 14.8812

Surface and Volume Properties

• Accessible surface: 619.017
• Positive charged surface: 400.863
• Negative charged surface: 218.154
• Volume: 352.5
• Hydrophobic surface: 480.983
• Hydrophilic surface: 138.034

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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