FDA-ZINC03831435

MMsINC code: MMs01727319

• Type: Neutral
• Formula: C₃₂H₅₃N₂O₄+
• SMILES: O1CCN(CC1)C1CC2(C(CC1O)CCC1C3CC([N+]4(CCCC4)CC=C)C(OC(=O)C)C3(CCC12)C)C
• InChI: InChI=1/C32H53N2O4/c1-5-14-34(15-6-7-16-34)28-20-26-24-9-8-23-19-29(36)27(33-12-17-37-18-13-33)21-32(23,4)25(24)10-11-31(26,3)30(28)38-22(2)35/h5,23-30,36H,1,6-21H2,2-4H3/q+1/t23-,24-,25+,26-,27-,28-,29+,30-,31-,32-/m0/s1

Potential Energy
Epot(MMFF94)=342.113 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 529.786 g/mol
• logS: -5.55899
• SlogP: 4.4075
• Reactive groups: 0

Topological Properties

• Globularity: 0.0901741
• Sterimol/B1: 2.16393
• Sterimol/B2: 3.54898
• Sterimol/B3: 5.9333
• Sterimol/B4: 8.69387
• Sterimol/L: 19.4122

Surface and Volume Properties

• Accessible surface: 747.531
• Positive charged surface: 581.621
• Negative charged surface: 165.909
• Volume: 533.875
• Hydrophobic surface: 609.942
• Hydrophilic surface: 137.589

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 10

Drug- and Lead-like Properties

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