ANALYTICONDISCOVERY-ZINC08296884

MMsINC code: MMs00039608

• Type: Neutral
• Formula: C₂₄H₂₅N₃O₆
• SMILES: O=C1Nc2c(cc(cc2)-c2cccc(C)c2C)C(=O)N2C1C(NC(=O)COCC(O)=O)CC2
• InChI: InChI=1/C24H25N3O6/c1-13-4-3-5-16(14(13)2)15-6-7-18-17(10-15)24(32)27-9-8-19(22(27)23(31)26-18)25-20(28)11-33-12-21(29)30/h3-7,10,19,22H,8-9,11-12H2,1-2H3,(H,25,28)(H,26,31)(H,29,30)/t19-,22-/m0/s1

Potential Energy
Epot(MMFF94)=149.947 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 451.479 g/mol
• logS: -5.81183
• SlogP: 1.72304
• Reactive groups: 0

Topological Properties

• Globularity: 0.0664948
• Sterimol/B1: 3.3728
• Sterimol/B2: 4.2794
• Sterimol/B3: 5.04873
• Sterimol/B4: 6.14848
• Sterimol/L: 23.4792

Surface and Volume Properties

• Accessible surface: 738.044
• Positive charged surface: 467.444
• Negative charged surface: 268.537
• Volume: 412.625
• Hydrophobic surface: 491.938
• Hydrophilic surface: 246.106

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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: 0