ANALYTICONDISCOVERY-ZINC05413715

MMsINC code: MMs00036787

• Type: Neutral
• Formula: C₂₅H₂₇N₅O₅
• SMILES: O1C2C(OCC2NC(=O)Nc2ccc(OC)cc2)C(Nc2nc(ccn2)-c2ccc(OC)cc2)C1
• InChI: InChI=1/C25H27N5O5/c1-32-17-7-3-15(4-8-17)19-11-12-26-24(28-19)29-20-13-34-23-21(14-35-22(20)23)30-25(31)27-16-5-9-18(33-2)10-6-16/h3-12,20-23H,13-14H2,1-2H3,(H,26,28,29)(H2,27,30,31)/t20-,21-,22+,23+/m0/s1

Potential Energy
Epot(MMFF94)=114.957 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 477.521 g/mol
• logS: -5.60249
• SlogP: 2.9292
• Reactive groups: 0

Topological Properties

• Globularity: 0.0114899
• Sterimol/B1: 2.89319
• Sterimol/B2: 3.48021
• Sterimol/B3: 3.68073
• Sterimol/B4: 7.48053
• Sterimol/L: 28.2637

Surface and Volume Properties

• Accessible surface: 807.806
• Positive charged surface: 598.893
• Negative charged surface: 203.217
• Volume: 442.125
• Hydrophobic surface: 654.876
• Hydrophilic surface: 152.93

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