ANALYTICONDISCOVERY-ZINC03840112

MMsINC code: MMs00027005

• Type: Neutral
• Formula: C₂₂H₂₉N₅O₅
• SMILES: OC1C(NC(=O)C(NC)C)C=C(CC1O)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)N
• InChI: InChI=1/C22H29N5O5/c1-11(24-2)21(31)26-16-7-12(9-18(28)19(16)29)22(32)27-17(20(23)30)8-13-10-25-15-6-4-3-5-14(13)15/h3-7,10-11,16-19,24-25,28-29H,8-9H2,1-2H3,(H2,23,30)(H,26,31)(H,27,32)/t11-,16+,17+,18+,19+/m0/s1

Potential Energy
Epot(MMFF94)=95.4677 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 443.504 g/mol
• logS: -2.56875
• SlogP: -1.17493
• Reactive groups: 0

Topological Properties

• Globularity: 0.158982
• Sterimol/B1: 4.6054
• Sterimol/B2: 4.62685
• Sterimol/B3: 4.83401
• Sterimol/B4: 7.65214
• Sterimol/L: 15.872

Surface and Volume Properties

• Accessible surface: 737.083
• Positive charged surface: 488.526
• Negative charged surface: 244.682
• Volume: 414.375
• Hydrophobic surface: 410.552
• Hydrophilic surface: 326.531

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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