NCID-ZINC04759110

MMsINC code: MMs02401173

• Type: Neutral
• Formula: C₂₂H₂₈N₂O₄
• SMILES: OC(=O)C(NCCCCCCNC(C(O)=O)c1ccccc1)c1ccccc1
• InChI: InChI=1/C22H28N2O4/c25-21(26)19(17-11-5-3-6-12-17)23-15-9-1-2-10-16-24-20(22(27)28)18-13-7-4-8-14-18/h3-8,11-14,19-20,23-24H,1-2,9-10,15-16H2,(H,25,26)(H,27,28)/t19-,20-/m0/s1

Potential Energy
Epot(MMFF94)=91.2583 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 384.476 g/mol
• logS: -3.45898
• SlogP: 3.5688
• Reactive groups: 0

Topological Properties

• Globularity: 0.0460993
• Sterimol/B1: 2.26041
• Sterimol/B2: 3.37041
• Sterimol/B3: 5.3308
• Sterimol/B4: 6.15144
• Sterimol/L: 22.4031

Surface and Volume Properties

• Accessible surface: 731.434
• Positive charged surface: 468.999
• Negative charged surface: 262.435
• Volume: 386.625
• Hydrophobic surface: 549.439
• Hydrophilic surface: 181.995

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• 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