SIAL-ZINC04543366

MMsINC code: MMs03921502

• Type: Neutral
• Formula: C₂₂H₃₂N₅O₅-
• SMILES: O(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NCC(=O)[CH-]N=N
• InChI: InChI=1/C22H32N5O5/c1-14(2)10-18(26-22(31)32-13-16-8-6-5-7-9-16)20(29)27-19(15(3)4)21(30)24-11-17(28)12-25-23/h5-9,12,14-15,18-19,23H,10-11,13H2,1-4H3,(H,24,30)(H,26,31)(H,27,29)/q-1/b25-23+/t18-,19+/m0/s1

Potential Energy
Epot(MMFF94)=85.0981 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 446.528 g/mol
• logS: -4.70144
• SlogP: 2.61276
• Reactive groups: 0

Topological Properties

• Globularity: 0.0690881
• Sterimol/B1: 2.07414
• Sterimol/B2: 4.17181
• Sterimol/B3: 4.90282
• Sterimol/B4: 9.78613
• Sterimol/L: 24.0976

Surface and Volume Properties

• Accessible surface: 792.022
• Positive charged surface: 465.226
• Negative charged surface: 326.796
• Volume: 432.125
• Hydrophobic surface: 468.55
• Hydrophilic surface: 323.472

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 1
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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