ENAMINE-ZINC04476933

MMsINC code: MMs01540294

• Type: Neutral
• Formula: C₂₀H₂₇N₃O₃
• SMILES: O=C1N(CC(=O)NC2CCCCC2C)C(=O)NC1(C)c1ccc(cc1)C
• InChI: InChI=1/C20H27N3O3/c1-13-8-10-15(11-9-13)20(3)18(25)23(19(26)22-20)12-17(24)21-16-7-5-4-6-14(16)2/h8-11,14,16H,4-7,12H2,1-3H3,(H,21,24)(H,22,26)/t14-,16+,20+/m0/s1

Potential Energy
Epot(MMFF94)=48.3307 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 357.454 g/mol
• logS: -4.449
• SlogP: 2.76842
• Reactive groups: 0

Topological Properties

• Globularity: 0.0715277
• Sterimol/B1: 2.33317
• Sterimol/B2: 2.85865
• Sterimol/B3: 5.41687
• Sterimol/B4: 5.97624
• Sterimol/L: 17.8396

Surface and Volume Properties

• Accessible surface: 628.431
• Positive charged surface: 408.67
• Negative charged surface: 219.761
• Volume: 350.375
• Hydrophobic surface: 484.814
• Hydrophilic surface: 143.617

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