ANALYTICONDISCOVERY-ZINC05438768

MMsINC code: MMs00038275

• Type: Ionized
• Formula: C₃₁H₃₃N₄O₅-
• SMILES: O1C2C(OCC2NC(=O)CC2(CCCC2)CC(=O)[O-])C(Nc2nc(ccn2)-c2ccc(cc2)-c2ccccc2)C1
• InChI: InChI=1/C31H34N4O5/c36-26(16-31(17-27(37)38)13-4-5-14-31)33-24-18-39-29-25(19-40-28(24)29)35-30-32-15-12-23(34-30)22-10-8-21(9-11-22)20-6-2-1-3-7-20/h1-3,6-12,15,24-25,28-29H,4-5,13-14,16-19H2,(H,33,36)(H,37,38)(H,32,34,35)/p-1/t24-,25-,28+,29+/m0/s1

Potential Energy
Epot(MMFF94)=84.8607 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 541.628 g/mol
• logS: -8.44377
• SlogP: 2.964
• Reactive groups: 0

Topological Properties

• Globularity: 0.0222185
• Sterimol/B1: 3.29588
• Sterimol/B2: 4.05092
• Sterimol/B3: 4.37842
• Sterimol/B4: 7.05867
• Sterimol/L: 27.4549

Surface and Volume Properties

• Accessible surface: 874.544
• Positive charged surface: 575.215
• Negative charged surface: 289.577
• Volume: 516.25
• Hydrophobic surface: 712.207
• Hydrophilic surface: 162.337

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0