ENAMINE-ZINC06551579

MMsINC code: MMs01671724

• Type: Neutral
• Formula: C₂₃H₃₁N₃O₄
• SMILES: o1cccc1C(N1CCCC1)CNC(=O)C(NC(=O)c1ccc(OC)cc1)C(C)C
• InChI: InChI=1/C23H31N3O4/c1-16(2)21(25-22(27)17-8-10-18(29-3)11-9-17)23(28)24-15-19(20-7-6-14-30-20)26-12-4-5-13-26/h6-11,14,16,19,21H,4-5,12-13,15H2,1-3H3,(H,24,28)(H,25,27)/t19-,21-/m0/s1

Potential Energy
Epot(MMFF94)=113.985 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 413.518 g/mol
• logS: -4.45445
• SlogP: 3.0914
• Reactive groups: 0

Topological Properties

• Globularity: 0.0850774
• Sterimol/B1: 2.75332
• Sterimol/B2: 3.20607
• Sterimol/B3: 6.4024
• Sterimol/B4: 7.84473
• Sterimol/L: 19.6516

Surface and Volume Properties

• Accessible surface: 724.783
• Positive charged surface: 487.416
• Negative charged surface: 237.367
• Volume: 409.875
• Hydrophobic surface: 619.656
• Hydrophilic surface: 105.127

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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