ANALYTICONDISCOVERY-ZINC05438595

MMsINC code: MMs00038264

• Type: Neutral
• Formula: C₂₂H₂₀N₄O₆
• SMILES: o1cccc1-c1nc(ncc1)NC1C2OCC(NC(=O)c3ccccc3C(O)=O)C2OC1
• InChI: InChI=1/C22H20N4O6/c27-20(12-4-1-2-5-13(12)21(28)29)24-15-10-31-19-16(11-32-18(15)19)26-22-23-8-7-14(25-22)17-6-3-9-30-17/h1-9,15-16,18-19H,10-11H2,(H,24,27)(H,28,29)(H,23,25,26)/t15-,16-,18+,19+/m0/s1

Potential Energy
Epot(MMFF94)=96.0851 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 436.424 g/mol
• logS: -5.1414
• SlogP: 1.8115
• Reactive groups: 0

Topological Properties

• Globularity: 0.0361191
• Sterimol/B1: 2.54127
• Sterimol/B2: 3.54093
• Sterimol/B3: 4.3161
• Sterimol/B4: 7.6213
• Sterimol/L: 21.7097

Surface and Volume Properties

• Accessible surface: 716.181
• Positive charged surface: 463.337
• Negative charged surface: 252.844
• Volume: 386.625
• Hydrophobic surface: 521.589
• Hydrophilic surface: 194.592

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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