PUBCHEM-ZINC03872096

MMsINC code: MMs03080971

• Type: Neutral
• Formula: C₂₂H₂₆N₄O₄
• SMILES: O=C(N(C)C)C(NC(=O)/C(/O)=C/C(=O)NCCc1ncccc1)Cc1ccccc1
• InChI: InChI=1/C22H26N4O4/c1-26(2)22(30)18(14-16-8-4-3-5-9-16)25-21(29)19(27)15-20(28)24-13-11-17-10-6-7-12-23-17/h3-10,12,15,18,27H,11,13-14H2,1-2H3,(H,24,28)(H,25,29)/b19-15-/t18-/m0/s1

Potential Energy
Epot(MMFF94)=90.4594 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 410.474 g/mol
• logS: -2.73568
• SlogP: 0.99784
• Reactive groups: 0

Topological Properties

• Globularity: 0.0436318
• Sterimol/B1: 2.044
• Sterimol/B2: 3.69034
• Sterimol/B3: 3.95183
• Sterimol/B4: 10.8109
• Sterimol/L: 20.8031

Surface and Volume Properties

• Accessible surface: 737.425
• Positive charged surface: 493.602
• Negative charged surface: 243.823
• Volume: 399.5
• Hydrophobic surface: 601.985
• Hydrophilic surface: 135.44

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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