PUBCHEM-ZINC03874937

MMsINC code: MMs03082674

• Type: Neutral
• Formula: C₂₂H₂₈N₄O₄
• SMILES: O(CC(c1ccccc1)c1ccccc1)CC(=O)NC(CCCN=C(N)N)C(O)=O
• InChI: InChI=1/C22H28N4O4/c23-22(24)25-13-7-12-19(21(28)29)26-20(27)15-30-14-18(16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-6,8-11,18-19H,7,12-15H2,(H,26,27)(H,28,29)(H4,23,24,25)/t19-/m0/s1

Potential Energy
Epot(MMFF94)=81.7924 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 412.49 g/mol
• logS: -4.0975
• SlogP: 1.4581
• Reactive groups: 0

Topological Properties

• Globularity: 0.0588462
• Sterimol/B1: 2.43082
• Sterimol/B2: 3.4679
• Sterimol/B3: 4.56989
• Sterimol/B4: 10.088
• Sterimol/L: 17.4599

Surface and Volume Properties

• Accessible surface: 763.587
• Positive charged surface: 500.018
• Negative charged surface: 263.569
• Volume: 403.5
• Hydrophobic surface: 488.073
• Hydrophilic surface: 275.514

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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