PUBCHEM-ZINC03870544

MMsINC code: MMs03079700

• Type: Neutral
• Formula: C₂₄H₃₉N₃O₄
• SMILES: O1CCCC(=O)NC(C(C)C)C(=O)NC(Cc2ccc1cc2)C(O)CNCCC(C)C
• InChI: InChI=1/C24H39N3O4/c1-16(2)11-12-25-15-21(28)20-14-18-7-9-19(10-8-18)31-13-5-6-22(29)27-23(17(3)4)24(30)26-20/h7-10,16-17,20-21,23,25,28H,5-6,11-15H2,1-4H3,(H,26,30)(H,27,29)/t20-,21-,23+/m0/s1

Potential Energy
Epot(MMFF94)=177.678 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 433.593 g/mol
• logS: -3.90253
• SlogP: 2.02387
• Reactive groups: 0

Topological Properties

• Globularity: 0.0744015
• Sterimol/B1: 2.5108
• Sterimol/B2: 4.67866
• Sterimol/B3: 5.40415
• Sterimol/B4: 5.74616
• Sterimol/L: 18.963

Surface and Volume Properties

• Accessible surface: 663.512
• Positive charged surface: 483.473
• Negative charged surface: 180.039
• Volume: 438.625
• Hydrophobic surface: 512.183
• Hydrophilic surface: 151.329

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1