ENAMINE-ZINC02635348

MMsINC code: MMs01265190

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=64.6987 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: 0.0421437
• Sterimol/B1: 2.53268
• Sterimol/B2: 2.72155
• Sterimol/B3: 4.68045
• Sterimol/B4: 6.6832
• Sterimol/L: 21.5646

Surface and Volume Properties

• Accessible surface: 682.841
• Positive charged surface: 455.275
• Negative charged surface: 227.566
• Volume: 365.5
• Hydrophobic surface: 475.717
• Hydrophilic surface: 207.124

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