CHEMBRIDGE-ZINC02983213

MMsINC code: MMs00744985

• Type: Neutral
• Formula: C₂₁H₂₄N₂O₄
• SMILES: OC(=O)C(NC(=O)C(NC(=O)c1ccccc1)Cc1ccccc1)C(C)C
• InChI: InChI=1/C21H24N2O4/c1-14(2)18(21(26)27)23-20(25)17(13-15-9-5-3-6-10-15)22-19(24)16-11-7-4-8-12-16/h3-12,14,17-18H,13H2,1-2H3,(H,22,24)(H,23,25)(H,26,27)/t17-,18-/m1/s1

Potential Energy
Epot(MMFF94)=103.766 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 368.433 g/mol
• logS: -4.25954
• SlogP: 2.25307
• Reactive groups: 0

Topological Properties

• Globularity: 0.0764667
• Sterimol/B1: 3.81324
• Sterimol/B2: 3.82122
• Sterimol/B3: 3.98647
• Sterimol/B4: 8.05052
• Sterimol/L: 15.8897

Surface and Volume Properties

• Accessible surface: 626.804
• Positive charged surface: 374.067
• Negative charged surface: 252.736
• Volume: 359.5
• Hydrophobic surface: 464.664
• Hydrophilic surface: 162.14

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