NCID-ZINC04759111

MMsINC code: MMs02401174

• 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+

Potential Energy
Epot(MMFF94)=93.5395 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: 0.0300227
• Sterimol/B1: 3.41714
• Sterimol/B2: 3.46788
• Sterimol/B3: 3.55174
• Sterimol/B4: 6.58455
• Sterimol/L: 22.6753

Surface and Volume Properties

• Accessible surface: 735.036
• Positive charged surface: 469.106
• Negative charged surface: 265.929
• Volume: 386
• Hydrophobic surface: 551.124
• Hydrophilic surface: 183.912

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