ENAMINE-ZINC02635347

MMsINC code: MMs01265189

• Type: Neutral
• Formula: C₁₉H₂₉N₃O₄
• SMILES: O(C(C)(C)C)C(=O)NCC(=O)NC(C(C)C)C(=O)NCc1ccccc1
• InChI: InChI=1/C19H29N3O4/c1-13(2)16(17(24)20-11-14-9-7-6-8-10-14)22-15(23)12-21-18(25)26-19(3,4)5/h6-10,13,16H,11-12H2,1-5H3,(H,20,24)(H,21,25)(H,22,23)/t16-/m0/s1

Potential Energy
Epot(MMFF94)=64.913 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 363.458 g/mol
• logS: -3.66535
• SlogP: 2.2347
• Reactive groups: 0

Topological Properties

• Globularity: 0.0446369
• Sterimol/B1: 2.34889
• Sterimol/B2: 3.10074
• Sterimol/B3: 5.35944
• Sterimol/B4: 7.55832
• Sterimol/L: 21.006

Surface and Volume Properties

• Accessible surface: 688.409
• Positive charged surface: 460.518
• Negative charged surface: 227.892
• Volume: 366.25
• Hydrophobic surface: 478.19
• Hydrophilic surface: 210.219

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• 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