ANALYTICONDISCOVERY-ZINC05434040

MMsINC code: MMs00037937

• Type: Neutral
• Formula: C₃₀H₂₈N₄O₅
• SMILES: O1C2C(OCC2OC(=O)Nc2cc(OC)ccc2)C(Nc2nc(ccn2)-c2ccc(cc2)-c2ccccc2)C1
• InChI: InChI=1/C30H28N4O5/c1-36-23-9-5-8-22(16-23)32-30(35)39-26-18-38-27-25(17-37-28(26)27)34-29-31-15-14-24(33-29)21-12-10-20(11-13-21)19-6-3-2-4-7-19/h2-16,25-28H,17-18H2,1H3,(H,32,35)(H,31,33,34)/t25-,26+,27+,28+/m0/s1

Potential Energy
Epot(MMFF94)=146.67 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 524.577 g/mol
• logS: -8.21409
• SlogP: 5.0146
• Reactive groups: 0

Topological Properties

• Globularity: 0.0148015
• Sterimol/B1: 2.20222
• Sterimol/B2: 3.21118
• Sterimol/B3: 4.7592
• Sterimol/B4: 7.15431
• Sterimol/L: 28.6932

Surface and Volume Properties

• Accessible surface: 870.939
• Positive charged surface: 574.252
• Negative charged surface: 281.292
• Volume: 495.75
• Hydrophobic surface: 737.963
• Hydrophilic surface: 132.976

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0