PUBCHEM-ZINC05929463

MMsINC code: MMs03448445

• Type: Neutral
• Formula: C₁₈H₂₂N₄O₅
• SMILES: OC=1N(CCCCCC)C(=O)NC(=O)C=1\C=N\NC(=O)c1ccccc1O
• InChI: InChI=1/C18H22N4O5/c1-2-3-4-7-10-22-17(26)13(15(24)20-18(22)27)11-19-21-16(25)12-8-5-6-9-14(12)23/h5-6,8-9,11,23,26H,2-4,7,10H2,1H3,(H,21,25)(H,20,24,27)/b19-11+

Potential Energy
Epot(MMFF94)=59.1188 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 374.397 g/mol
• logS: -4.17234
• SlogP: 2.0095
• Reactive groups: 0

Topological Properties

• Globularity: 0.0271155
• Sterimol/B1: 2.31036
• Sterimol/B2: 2.84089
• Sterimol/B3: 4.76635
• Sterimol/B4: 7.51816
• Sterimol/L: 21.6678

Surface and Volume Properties

• Accessible surface: 666.464
• Positive charged surface: 442.787
• Negative charged surface: 223.678
• Volume: 345.625
• Hydrophobic surface: 399.157
• Hydrophilic surface: 267.307

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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