PUBCHEM-ZINC05962855

MMsINC code: MMs03463143

• Type: Neutral
• Formula: C₂₀H₃₁N₃O₃
• SMILES: O1C(C(NC(=O)C(NC(=O)C(N)C)C)Cc2ccccc2)C1CC(C)C
• InChI: InChI=1/C20H31N3O3/c1-12(2)10-17-18(26-17)16(11-15-8-6-5-7-9-15)23-20(25)14(4)22-19(24)13(3)21/h5-9,12-14,16-18H,10-11,21H2,1-4H3,(H,22,24)(H,23,25)/t13-,14-,16-,17-,18+/m0/s1

Potential Energy
Epot(MMFF94)=88.5994 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 361.486 g/mol
• logS: -3.96173
• SlogP: 1.37927
• Reactive groups: 1

Topological Properties

• Globularity: 0.121959
• Sterimol/B1: 3.10304
• Sterimol/B2: 3.40943
• Sterimol/B3: 4.5615
• Sterimol/B4: 7.87279
• Sterimol/L: 14.4006

Surface and Volume Properties

• Accessible surface: 611.483
• Positive charged surface: 405.645
• Negative charged surface: 205.838
• Volume: 371.875
• Hydrophobic surface: 422.829
• Hydrophilic surface: 188.654

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1