ANALYTICONDISCOVERY-ZINC04221797

MMsINC code: MMs00030172

• Type: Neutral
• Formula: C₂₃H₂₄N₆O₅
• SMILES: OC1C(NC(=O)c2nccnc2)C=C(CC1O)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)N
• InChI: InChI=1/C23H24N6O5/c24-21(32)17(8-13-10-27-15-4-2-1-3-14(13)15)29-22(33)12-7-16(20(31)19(30)9-12)28-23(34)18-11-25-5-6-26-18/h1-7,10-11,16-17,19-20,27,30-31H,8-9H2,(H2,24,32)(H,28,34)(H,29,33)/t16-,17-,19-,20-/m1/s1

Potential Energy
Epot(MMFF94)=118.52 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 464.482 g/mol
• logS: -1.87914
• SlogP: -0.67903
• Reactive groups: 0

Topological Properties

• Globularity: 0.168016
• Sterimol/B1: 3.41638
• Sterimol/B2: 3.72824
• Sterimol/B3: 5.69003
• Sterimol/B4: 8.84325
• Sterimol/L: 15.2129

Surface and Volume Properties

• Accessible surface: 740.023
• Positive charged surface: 490.711
• Negative charged surface: 245.419
• Volume: 416.625
• Hydrophobic surface: 417.828
• Hydrophilic surface: 322.195

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0