PUBCHEM-ZINC05852676

MMsINC code: MMs03417736

• Type: Neutral
• Formula: C₂₀H₃₁N₃O₄
• SMILES: O(Cc1ccccc1)C(=O)NC(C(=O)CCC(N)C(=O)NCC)CC(C)C
• InChI: InChI=1/C20H31N3O4/c1-4-22-19(25)16(21)10-11-18(24)17(12-14(2)3)23-20(26)27-13-15-8-6-5-7-9-15/h5-9,14,16-17H,4,10-13,21H2,1-3H3,(H,22,25)(H,23,26)/t16-,17+/m1/s1

Potential Energy
Epot(MMFF94)=59.6223 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 377.485 g/mol
• logS: -3.77343
• SlogP: 2.4066
• Reactive groups: 1

Topological Properties

• Globularity: 0.0413761
• Sterimol/B1: 2.6849
• Sterimol/B2: 3.07983
• Sterimol/B3: 3.88957
• Sterimol/B4: 10.026
• Sterimol/L: 19.6266

Surface and Volume Properties

• Accessible surface: 729.595
• Positive charged surface: 503.398
• Negative charged surface: 226.197
• Volume: 379.875
• Hydrophobic surface: 504.641
• Hydrophilic surface: 224.954

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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