PUBCHEM-ZINC05138310

MMsINC code: MMs03210297

• Type: Neutral
• Formula: C₂₀H₃₁N₃O₄
• SMILES: O=C(NC(C(C)C)C(=O)NCc1ccccc1)C(CC(C)C)CC(=O)NO
• InChI: InChI=1/C20H31N3O4/c1-13(2)10-16(11-17(24)23-27)19(25)22-18(14(3)4)20(26)21-12-15-8-6-5-7-9-15/h5-9,13-14,16,18,27H,10-12H2,1-4H3,(H,21,26)(H,22,25)(H,23,24)/t16-,18+/m0/s1

Potential Energy
Epot(MMFF94)=86.68 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 377.485 g/mol
• logS: -4.02755
• SlogP: 2.2678
• Reactive groups: 0

Topological Properties

• Globularity: 0.0674838
• Sterimol/B1: 2.16426
• Sterimol/B2: 2.84962
• Sterimol/B3: 4.15564
• Sterimol/B4: 9.34849
• Sterimol/L: 20.1145

Surface and Volume Properties

• Accessible surface: 679.134
• Positive charged surface: 441.569
• Negative charged surface: 237.565
• Volume: 379.125
• Hydrophobic surface: 445.508
• Hydrophilic surface: 233.626

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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