IFLAB-ZINC05257682

MMsINC code: MMs02086741

• Type: Neutral
• Formula: C₁₄H₂₁N₃O₃
• SMILES: OC(=O)C(NCCCN)CC(=O)Nc1cc(ccc1)C
• InChI: InChI=1/C14H21N3O3/c1-10-4-2-5-11(8-10)17-13(18)9-12(14(19)20)16-7-3-6-15/h2,4-5,8,12,16H,3,6-7,9,15H2,1H3,(H,17,18)(H,19,20)/t12-/m0/s1

Potential Energy
Epot(MMFF94)=50.568 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 279.34 g/mol
• logS: -1.59872
• SlogP: 0.71522
• Reactive groups: 0

Topological Properties

• Globularity: 0.0316694
• Sterimol/B1: 2.55695
• Sterimol/B2: 3.24648
• Sterimol/B3: 4.84171
• Sterimol/B4: 6.60409
• Sterimol/L: 15.7142

Surface and Volume Properties

• Accessible surface: 549.561
• Positive charged surface: 386.831
• Negative charged surface: 162.73
• Volume: 276
• Hydrophobic surface: 350.473
• Hydrophilic surface: 199.088

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