IFLAB-ZINC05257699

MMsINC code: MMs02086763

• Type: Neutral
• Formula: C₁₄H₂₁N₃O₃
• SMILES: OC(=O)C(NCCCN)CC(=O)Nc1ccccc1C
• InChI: InChI=1/C14H21N3O3/c1-10-5-2-3-6-11(10)17-13(18)9-12(14(19)20)16-8-4-7-15/h2-3,5-6,12,16H,4,7-9,15H2,1H3,(H,17,18)(H,19,20)/t12-/m1/s1

Potential Energy
Epot(MMFF94)=55.1235 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 279.34 g/mol
• logS: -1.28527
• SlogP: 0.71522
• Reactive groups: 0

Topological Properties

• Globularity: 0.0876862
• Sterimol/B1: 2.24786
• Sterimol/B2: 5.39351
• Sterimol/B3: 5.51851
• Sterimol/B4: 5.54882
• Sterimol/L: 14.6818

Surface and Volume Properties

• Accessible surface: 548.731
• Positive charged surface: 381.921
• Negative charged surface: 166.81
• Volume: 274.875
• Hydrophobic surface: 365.457
• Hydrophilic surface: 183.274

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• 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