ANALYTICONDISCOVERY-ZINC08254284

MMsINC code: MMs00038760

• Type: Neutral
• Formula: C₂₆H₂₇N₅O₅
• SMILES: O1C2C(OCC2NC(=O)c2ccc(N(C)C)cc2)C(Nc2nc(ccn2)-c2cc3OCOc3cc2)C1
• InChI: InChI=1/C26H27N5O5/c1-31(2)17-6-3-15(4-7-17)25(32)28-19-12-33-24-20(13-34-23(19)24)30-26-27-10-9-18(29-26)16-5-8-21-22(11-16)36-14-35-21/h3-11,19-20,23-24H,12-14H2,1-2H3,(H,28,32)(H,27,29,30)/t19-,20-,23+,24+/m0/s1

Potential Energy
Epot(MMFF94)=137.249 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 489.532 g/mol
• logS: -5.48706
• SlogP: 2.315
• Reactive groups: 0

Topological Properties

• Globularity: 0.0140264
• Sterimol/B1: 3.66948
• Sterimol/B2: 3.70614
• Sterimol/B3: 5.41403
• Sterimol/B4: 7.07959
• Sterimol/L: 24.2711

Surface and Volume Properties

• Accessible surface: 807.144
• Positive charged surface: 592.9
• Negative charged surface: 209.413
• Volume: 451.625
• Hydrophobic surface: 641.61
• Hydrophilic surface: 165.534

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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