ANALYTICONDISCOVERY-ZINC08299933

MMsINC code: MMs00041279

• Type: Neutral
• Formula: C₂₅H₂₄N₆O₄
• SMILES: O1C2C(OCC2NC(=O)Nc2cc(ccc2)C#N)C(Nc2nc(ccn2)-c2ccccc2OC)C1
• InChI: InChI=1/C25H24N6O4/c1-33-21-8-3-2-7-17(21)18-9-10-27-24(29-18)30-19-13-34-23-20(14-35-22(19)23)31-25(32)28-16-6-4-5-15(11-16)12-26/h2-11,19-20,22-23H,13-14H2,1H3,(H,27,29,30)(H2,28,31,32)/t19-,20-,22+,23+/m0/s1

Potential Energy
Epot(MMFF94)=110.78 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 472.505 g/mol
• logS: -5.90304
• SlogP: 2.79228
• Reactive groups: 0

Topological Properties

• Globularity: 0.0218863
• Sterimol/B1: 1.969
• Sterimol/B2: 3.75286
• Sterimol/B3: 4.15313
• Sterimol/B4: 8.91443
• Sterimol/L: 24.1607

Surface and Volume Properties

• Accessible surface: 787.921
• Positive charged surface: 544.188
• Negative charged surface: 238.103
• Volume: 437.375
• Hydrophobic surface: 580.334
• Hydrophilic surface: 207.587

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 7
• 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: 0
• Oprea's lead like rule: 0