IFLAB-ZINC05258136

MMsINC code: MMs02087240

• Type: Neutral
• Formula: C₁₅H₂₃N₃O₃
• SMILES: OC(=O)C(NCCCN)CC(=O)Nc1cc(C)c(cc1)C
• InChI: InChI=1/C15H23N3O3/c1-10-4-5-12(8-11(10)2)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-/m1/s1

Potential Energy
Epot(MMFF94)=60.8456 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 293.367 g/mol
• logS: -2.07264
• SlogP: 1.02364
• Reactive groups: 0

Topological Properties

• Globularity: 0.0721445
• Sterimol/B1: 2.91953
• Sterimol/B2: 3.87857
• Sterimol/B3: 4.93351
• Sterimol/B4: 7.68105
• Sterimol/L: 15.1292

Surface and Volume Properties

• Accessible surface: 588.089
• Positive charged surface: 412.431
• Negative charged surface: 175.658
• Volume: 293.125
• Hydrophobic surface: 391.654
• Hydrophilic surface: 196.435

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