NIH-ZINC04039873

MMsINC code: MMs02528496

• Type: Ionized
• Formula: C₂₄H₃₀N₃O₆+
• SMILES: O(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/C24H29N3O6/c1-13-17(14(2)25-19(13)24(31)33-6)21(28)18-20(15-7-9-16(32-5)10-8-15)27(12-11-26(3)4)23(30)22(18)29/h7-10,20,25,28H,11-12H2,1-6H3/p+1/b21-18-/t20-/m1/s1

Potential Energy
Epot(MMFF94)=65.517 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 456.519 g/mol
• logS: -3.23821
• SlogP: 1.08844
• Reactive groups: 1

Topological Properties

• Globularity: 0.277938
• Sterimol/B1: 2.69158
• Sterimol/B2: 4.0706
• Sterimol/B3: 5.6559
• Sterimol/B4: 10.0399
• Sterimol/L: 16.0719

Surface and Volume Properties

• Accessible surface: 680.932
• Positive charged surface: 521.63
• Negative charged surface: 159.302
• Volume: 441
• Hydrophobic surface: 472.123
• Hydrophilic surface: 208.809

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