PUBCHEM-ZINC03775599

MMsINC code: MMs03075669

• Type: Neutral
• Formula: C₂₃H₃₁N₃O₄
• SMILES: Oc1ccc(cc1)CC(N)C(=O)N(CCCC(=O)NC(Cc1ccccc1)CO)C
• InChI: InChI=1/C23H31N3O4/c1-26(23(30)21(24)15-18-9-11-20(28)12-10-18)13-5-8-22(29)25-19(16-27)14-17-6-3-2-4-7-17/h2-4,6-7,9-12,19,21,27-28H,5,8,13-16,24H2,1H3,(H,25,29)/t19-,21-/m0/s1

Potential Energy
Epot(MMFF94)=97.3746 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 413.518 g/mol
• logS: -2.69899
• SlogP: 1.22034
• Reactive groups: 0

Topological Properties

• Globularity: 0.0801876
• Sterimol/B1: 2.63357
• Sterimol/B2: 3.77136
• Sterimol/B3: 5.58469
• Sterimol/B4: 7.93721
• Sterimol/L: 19.7207

Surface and Volume Properties

• Accessible surface: 753.565
• Positive charged surface: 514.477
• Negative charged surface: 239.087
• Volume: 410.875
• Hydrophobic surface: 552.814
• Hydrophilic surface: 200.751

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• 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