ANALYTICONDISCOVERY-ZINC08297327

MMsINC code: MMs00039782

• Type: Neutral
• Formula: C₂₆H₂₇N₅O₅
• SMILES: O1C2C(OCC2NC(=O)Nc2ccc(cc2)C(=O)C)C(Nc2nc(ccn2)-c2ccc(OC)cc2)C1
• InChI: InChI=1/C26H27N5O5/c1-15(32)16-3-7-18(8-4-16)28-26(33)31-22-14-36-23-21(13-35-24(22)23)30-25-27-12-11-20(29-25)17-5-9-19(34-2)10-6-17/h3-12,21-24H,13-14H2,1-2H3,(H,27,29,30)(H2,28,31,33)/t21-,22-,23+,24+/m0/s1

Potential Energy
Epot(MMFF94)=117.097 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 489.532 g/mol
• logS: -5.86438
• SlogP: 3.1232
• Reactive groups: 0

Topological Properties

• Globularity: 0.0112311
• Sterimol/B1: 3.4463
• Sterimol/B2: 3.78537
• Sterimol/B3: 3.80264
• Sterimol/B4: 6.55572
• Sterimol/L: 28.3704

Surface and Volume Properties

• Accessible surface: 812.381
• Positive charged surface: 565.715
• Negative charged surface: 242.304
• Volume: 454.75
• Hydrophobic surface: 631.559
• Hydrophilic surface: 180.822

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