CHEMBRIDGE-ZINC02832415

MMsINC code: MMs00722176

• Type: Neutral
• Formula: C₂₂H₂₄N₂O₄
• SMILES: OC(=O)C1N(CCC1)C(=O)C(NC(=O)c1ccccc1)Cc1ccc(cc1)C
• InChI: InChI=1/C22H24N2O4/c1-15-9-11-16(12-10-15)14-18(23-20(25)17-6-3-2-4-7-17)21(26)24-13-5-8-19(24)22(27)28/h2-4,6-7,9-12,18-19H,5,8,13-14H2,1H3,(H,23,25)(H,27,28)/t18-,19+/m1/s1

Potential Energy
Epot(MMFF94)=99.6722 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 380.444 g/mol
• logS: -4.4491
• SlogP: 2.41169
• Reactive groups: 0

Topological Properties

• Globularity: 0.102646
• Sterimol/B1: 2.33058
• Sterimol/B2: 3.21553
• Sterimol/B3: 4.34999
• Sterimol/B4: 10.8445
• Sterimol/L: 14.6273

Surface and Volume Properties

• Accessible surface: 648.518
• Positive charged surface: 391.357
• Negative charged surface: 257.161
• Volume: 369.75
• Hydrophobic surface: 524.941
• Hydrophilic surface: 123.577

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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