PUBCHEM-ZINC05962854

MMsINC code: MMs03463141

• 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)=85.8385 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: 0.0696987
• Sterimol/B1: 2.07561
• Sterimol/B2: 4.7041
• Sterimol/B3: 5.15812
• Sterimol/B4: 6.74246
• Sterimol/L: 16.4848

Surface and Volume Properties

• Accessible surface: 645.736
• Positive charged surface: 438.157
• Negative charged surface: 207.579
• Volume: 372.875
• Hydrophobic surface: 441.594
• Hydrophilic surface: 204.142

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