NCID-ZINC01643427

MMsINC code: MMs02284894

• Type: Neutral
• Formula: C₁₉H₂₇N₃O₄
• SMILES: O(C(C)(C)C)C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)N
• InChI: InChI=1/C19H27N3O4/c1-19(2,3)26-18(25)21-14(12-13-8-5-4-6-9-13)17(24)22-11-7-10-15(22)16(20)23/h4-6,8-9,14-15H,7,10-12H2,1-3H3,(H2,20,23)(H,21,25)/t14-,15-/m0/s1

Potential Energy
Epot(MMFF94)=101.973 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 361.442 g/mol
• logS: -3.54845
• SlogP: 1.59867
• Reactive groups: 0

Topological Properties

• Globularity: 0.0985188
• Sterimol/B1: 2.12954
• Sterimol/B2: 3.57345
• Sterimol/B3: 5.61431
• Sterimol/B4: 7.25443
• Sterimol/L: 15.4158

Surface and Volume Properties

• Accessible surface: 596.754
• Positive charged surface: 408.687
• Negative charged surface: 188.067
• Volume: 348.5
• Hydrophobic surface: 407.942
• Hydrophilic surface: 188.812

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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