ANALYTICONDISCOVERY-ZINC03838718

MMsINC code: MMs00026130

• Type: Neutral
• Formula: C₂₃H₃₁N₅O₅
• SMILES: O(C(=O)C(NC(=O)C1N(CCN(C1)C(=O)C)C(=O)NC(C)C)Cc1c2c([nH]c1)cccc2)C
• InChI: InChI=1/C23H31N5O5/c1-14(2)25-23(32)28-10-9-27(15(3)29)13-20(28)21(30)26-19(22(31)33-4)11-16-12-24-18-8-6-5-7-17(16)18/h5-8,12,14,19-20,24H,9-11,13H2,1-4H3,(H,25,32)(H,26,30)/t19-,20+/m1/s1

Potential Energy
Epot(MMFF94)=127.915 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 457.531 g/mol
• logS: -3.07555
• SlogP: 1.01887
• Reactive groups: 0

Topological Properties

• Globularity: 0.087587
• Sterimol/B1: 2.97909
• Sterimol/B2: 5.25317
• Sterimol/B3: 6.30727
• Sterimol/B4: 8.96955
• Sterimol/L: 17.2278

Surface and Volume Properties

• Accessible surface: 733.343
• Positive charged surface: 525.808
• Negative charged surface: 203.66
• Volume: 433.625
• Hydrophobic surface: 570.045
• Hydrophilic surface: 163.298

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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