ANALYTICONDISCOVERY-ZINC05439001

MMsINC code: MMs00038287

• Type: Neutral
• Formula: C₂₁H₂₄N₄O₆
• SMILES: O1C2C(OCC2NC(=O)CCC(O)=O)C(Nc2nc(ccn2)-c2ccccc2OC)C1
• InChI: InChI=1/C21H24N4O6/c1-29-16-5-3-2-4-12(16)13-8-9-22-21(24-13)25-15-11-31-19-14(10-30-20(15)19)23-17(26)6-7-18(27)28/h2-5,8-9,14-15,19-20H,6-7,10-11H2,1H3,(H,23,26)(H,27,28)(H,22,24,25)/t14-,15-,19+,20+/m0/s1

Potential Energy
Epot(MMFF94)=86.0286 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 428.445 g/mol
• logS: -3.64671
• SlogP: 1.0799
• Reactive groups: 0

Topological Properties

• Globularity: 0.0197537
• Sterimol/B1: 1.969
• Sterimol/B2: 3.59961
• Sterimol/B3: 3.65815
• Sterimol/B4: 8.98345
• Sterimol/L: 23.2481

Surface and Volume Properties

• Accessible surface: 727.614
• Positive charged surface: 532.341
• Negative charged surface: 189.296
• Volume: 390.875
• Hydrophobic surface: 518.686
• Hydrophilic surface: 208.928

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 8
• 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: 1