PUBCHEM-ZINC05761055

MMsINC code: MMs03374286

• Type: Neutral
• Formula: C₁₄H₂₁N₃O₃
• SMILES: Oc1ccc(cc1)CC(N)C(=O)NC(C(C)C)C(=O)N
• InChI: InChI=1/C14H21N3O3/c1-8(2)12(13(16)19)17-14(20)11(15)7-9-3-5-10(18)6-4-9/h3-6,8,11-12,18H,7,15H2,1-2H3,(H2,16,19)(H,17,20)/t11-,12-/m0/s1

Potential Energy
Epot(MMFF94)=78.3118 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 279.34 g/mol
• logS: -1.9312
• SlogP: -0.11193
• Reactive groups: 0

Topological Properties

• Globularity: 0.0818025
• Sterimol/B1: 2.21114
• Sterimol/B2: 3.34974
• Sterimol/B3: 4.04298
• Sterimol/B4: 6.22015
• Sterimol/L: 15.3421

Surface and Volume Properties

• Accessible surface: 514.283
• Positive charged surface: 331.901
• Negative charged surface: 182.382
• Volume: 272.625
• Hydrophobic surface: 272.414
• Hydrophilic surface: 241.869

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• 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