ANALYTICONDISCOVERY-ZINC04221805

MMsINC code: MMs00030182

• Type: Neutral
• Formula: C₂₂H₂₅N₅O₆
• SMILES: O(C)c1ccc(cc1)CC(NC(=O)C=1CC(O)C(O)C(NC(=O)c2nccnc2)C=1)C(=O)N
• InChI: InChI=1/C22H25N5O6/c1-33-14-4-2-12(3-5-14)8-16(20(23)30)27-21(31)13-9-15(19(29)18(28)10-13)26-22(32)17-11-24-6-7-25-17/h2-7,9,11,15-16,18-19,28-29H,8,10H2,1H3,(H2,23,30)(H,26,32)(H,27,31)/t15-,16+,18-,19-/m1/s1

Potential Energy
Epot(MMFF94)=129.342 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 455.471 g/mol
• logS: -1.63962
• SlogP: -1.15173
• Reactive groups: 0

Topological Properties

• Globularity: 0.0975391
• Sterimol/B1: 2.71449
• Sterimol/B2: 2.92096
• Sterimol/B3: 6.60357
• Sterimol/B4: 9.5085
• Sterimol/L: 20.0545

Surface and Volume Properties

• Accessible surface: 739.675
• Positive charged surface: 523.605
• Negative charged surface: 216.07
• Volume: 411.75
• Hydrophobic surface: 445.18
• Hydrophilic surface: 294.495

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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