NCID-ZINC01642994

MMsINC code: MMs02284619

• Type: Neutral
• Formula: C₁₈H₂₇N₃O₄
• SMILES: O(C(C)(C)C)C(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NC)C
• InChI: InChI=1/C18H27N3O4/c1-12(15(22)19-5)20-16(23)14(11-13-9-7-6-8-10-13)21-17(24)25-18(2,3)4/h6-10,12,14H,11H2,1-5H3,(H,19,22)(H,20,23)(H,21,24)/t12-,14-/m1/s1

Potential Energy
Epot(MMFF94)=78.0521 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 349.431 g/mol
• logS: -3.32328
• SlogP: 1.37307
• Reactive groups: 0

Topological Properties

• Globularity: 0.0769018
• Sterimol/B1: 2.1739
• Sterimol/B2: 4.33284
• Sterimol/B3: 5.20287
• Sterimol/B4: 8.83026
• Sterimol/L: 16.1618

Surface and Volume Properties

• Accessible surface: 635.67
• Positive charged surface: 438.909
• Negative charged surface: 196.761
• Volume: 349.375
• Hydrophobic surface: 464.921
• Hydrophilic surface: 170.749

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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