AURORAFEINCHEMIE-ZINC05209463

MMsINC code: MMs00472886

• Type: Neutral
• Formula: C₂₃H₂₅N₃O₅
• SMILES: O=C1N(C(Cc2ccccc2)C(=O)NC(CCCC)C(O)=O)C(=O)Nc2c1cccc2
• InChI: InChI=1/C23H25N3O5/c1-2-3-12-18(22(29)30)24-20(27)19(14-15-9-5-4-6-10-15)26-21(28)16-11-7-8-13-17(16)25-23(26)31/h4-11,13,18-19H,2-3,12,14H2,1H3,(H,24,27)(H,25,31)(H,29,30)/t18-,19+/m0/s1

Potential Energy
Epot(MMFF94)=65.0594 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 423.469 g/mol
• logS: -5.38911
• SlogP: 3.04517
• Reactive groups: 0

Topological Properties

• Globularity: 0.131426
• Sterimol/B1: 2.44224
• Sterimol/B2: 5.04602
• Sterimol/B3: 6.17327
• Sterimol/B4: 7.22148
• Sterimol/L: 17.0168

Surface and Volume Properties

• Accessible surface: 685.409
• Positive charged surface: 413.282
• Negative charged surface: 272.127
• Volume: 398.625
• Hydrophobic surface: 486.699
• Hydrophilic surface: 198.71

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• 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