NIH-ZINC04039421

MMsINC code: MMs02528371

• Type: Ionized
• Formula: C₂₆H₃₂N₃O₆+
• SMILES: O(CC=C)c1ccc(cc1)C\1N(CC[NH+](C)C)C(=O)C(=O)/C/1=C(/O)\c1c(C)c([nH]c1C)C(OC)=O
• InChI: InChI=1/C26H31N3O6/c1-7-14-35-18-10-8-17(9-11-18)22-20(24(31)25(32)29(22)13-12-28(4)5)23(30)19-15(2)21(26(33)34-6)27-16(19)3/h7-11,22,27,30H,1,12-14H2,2-6H3/p+1/b23-20-/t22-/m1/s1

Potential Energy
Epot(MMFF94)=72.9781 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 482.557 g/mol
• logS: -3.73444
• SlogP: 1.64464
• Reactive groups: 1

Topological Properties

• Globularity: 0.34406
• Sterimol/B1: 3.56403
• Sterimol/B2: 5.81025
• Sterimol/B3: 5.88214
• Sterimol/B4: 10.6472
• Sterimol/L: 15.087

Surface and Volume Properties

• Accessible surface: 774.715
• Positive charged surface: 551.468
• Negative charged surface: 223.247
• Volume: 473
• Hydrophobic surface: 493.029
• Hydrophilic surface: 281.686

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 1
• 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: 0