CHEMBRIDGE-ZINC04700926

MMsINC code: MMs00777932

• Type: Neutral
• Formula: C₂₂H₂₆N₂O₄
• SMILES: OC(=O)C(NC(=O)C(NC(=O)c1ccccc1)Cc1ccccc1)CC(C)C
• InChI: InChI=1/C22H26N2O4/c1-15(2)13-19(22(27)28)24-21(26)18(14-16-9-5-3-6-10-16)23-20(25)17-11-7-4-8-12-17/h3-12,15,18-19H,13-14H2,1-2H3,(H,23,25)(H,24,26)(H,27,28)/t18-,19-/m0/s1

Potential Energy
Epot(MMFF94)=99.7948 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 382.46 g/mol
• logS: -5.08821
• SlogP: 2.64317
• Reactive groups: 0

Topological Properties

• Globularity: 0.129994
• Sterimol/B1: 2.57263
• Sterimol/B2: 5.59123
• Sterimol/B3: 6.52423
• Sterimol/B4: 6.98869
• Sterimol/L: 16.3525

Surface and Volume Properties

• Accessible surface: 661.048
• Positive charged surface: 399.677
• Negative charged surface: 261.371
• Volume: 379.75
• Hydrophobic surface: 488.847
• Hydrophilic surface: 172.201

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