ENAMINE-ZINC04476598

MMsINC code: MMs01540199

• Type: Neutral
• Formula: C₂₀H₂₇N₃O₃
• SMILES: O=C1N(CC(=O)NC2CCCC(C)C2C)C(=O)NC1(C)c1ccccc1
• InChI: InChI=1/C20H27N3O3/c1-13-8-7-11-16(14(13)2)21-17(24)12-23-18(25)20(3,22-19(23)26)15-9-5-4-6-10-15/h4-6,9-10,13-14,16H,7-8,11-12H2,1-3H3,(H,21,24)(H,22,26)/t13-,14-,16-,20-/m1/s1

Potential Energy
Epot(MMFF94)=60.1017 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 357.454 g/mol
• logS: -4.4903
• SlogP: 2.706
• Reactive groups: 0

Topological Properties

• Globularity: 0.0748721
• Sterimol/B1: 2.86734
• Sterimol/B2: 3.92393
• Sterimol/B3: 5.08833
• Sterimol/B4: 5.1905
• Sterimol/L: 17.9539

Surface and Volume Properties

• Accessible surface: 617.19
• Positive charged surface: 397.778
• Negative charged surface: 219.412
• Volume: 353.5
• Hydrophobic surface: 449.302
• Hydrophilic surface: 167.888

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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