NCID-ZINC05733060

MMsINC code: MMs02491919

• Type: Neutral
• Formula: C₂₂H₂₈N₄O₄
• SMILES: O(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NNC(=O)C(N)C(C)C
• InChI: InChI=1/C22H28N4O4/c1-15(2)19(23)21(28)26-25-20(27)18(13-16-9-5-3-6-10-16)24-22(29)30-14-17-11-7-4-8-12-17/h3-12,15,18-19H,13-14,23H2,1-2H3,(H,24,29)(H,25,27)(H,26,28)/t18-,19-/m0/s1

Potential Energy
Epot(MMFF94)=104.951 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 412.49 g/mol
• logS: -4.31637
• SlogP: 1.92117
• Reactive groups: 0

Topological Properties

• Globularity: 0.0466748
• Sterimol/B1: 3.03246
• Sterimol/B2: 3.5662
• Sterimol/B3: 4.5933
• Sterimol/B4: 8.75392
• Sterimol/L: 20.0948

Surface and Volume Properties

• Accessible surface: 727.528
• Positive charged surface: 448.028
• Negative charged surface: 279.5
• Volume: 402.375
• Hydrophobic surface: 514.145
• Hydrophilic surface: 213.383

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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