BACHEM-ZINC02597014

MMsINC code: MMs00484577

• 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+/m1/s1

Potential Energy
Epot(MMFF94)=73.2383 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: 0.0795737
• Sterimol/B1: 2.40928
• Sterimol/B2: 2.48616
• Sterimol/B3: 5.26366
• Sterimol/B4: 6.13685
• Sterimol/L: 15.4055

Surface and Volume Properties

• Accessible surface: 529.507
• Positive charged surface: 341.272
• Negative charged surface: 188.236
• Volume: 274.375
• Hydrophobic surface: 275.855
• Hydrophilic surface: 253.652

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