IFLAB-ZINC05258109

MMsINC code: MMs02087205

• Type: Neutral
• Formula: C₁₅H₂₃N₃O₃
• SMILES: OC(=O)C(NCCCN)CC(=O)Nc1ccc(cc1C)C
• InChI: InChI=1/C15H23N3O3/c1-10-4-5-12(11(2)8-10)18-14(19)9-13(15(20)21)17-7-3-6-16/h4-5,8,13,17H,3,6-7,9,16H2,1-2H3,(H,18,19)(H,20,21)/t13-/m0/s1

Potential Energy
Epot(MMFF94)=57.0585 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 293.367 g/mol
• logS: -1.75919
• SlogP: 1.02364
• Reactive groups: 0

Topological Properties

• Globularity: 0.0825266
• Sterimol/B1: 3.00843
• Sterimol/B2: 3.11836
• Sterimol/B3: 4.59519
• Sterimol/B4: 8.27052
• Sterimol/L: 15.1056

Surface and Volume Properties

• Accessible surface: 587.654
• Positive charged surface: 413.024
• Negative charged surface: 174.629
• Volume: 292
• Hydrophobic surface: 398.348
• Hydrophilic surface: 189.306

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