NCID-ZINC04759113

MMsINC code: MMs02401175

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=91.1988 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: 0.0460892
• Sterimol/B1: 2.75521
• Sterimol/B2: 2.98632
• Sterimol/B3: 5.65904
• Sterimol/B4: 5.71186
• Sterimol/L: 22.4009

Surface and Volume Properties

• Accessible surface: 728.49
• Positive charged surface: 466.347
• Negative charged surface: 262.143
• Volume: 387
• Hydrophobic surface: 547.54
• Hydrophilic surface: 180.95

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