PUBCHEM-ZINC05840841

MMsINC code: MMs03410693

• Type: Tautomer
• Formula: C₂₅H₂₃N₂O₃+
• SMILES: OC1=C(C(=O)c2ccccc2)C(\[N+](=C/2\NC=CC=C\2)\C1=O)c1ccc(cc1)C(C)C
• InChI: InChI=1/C25H22N2O3/c1-16(2)17-11-13-18(14-12-17)22-21(23(28)19-8-4-3-5-9-19)24(29)25(30)27(22)20-10-6-7-15-26-20/h3-16,22H,1-2H3,(H,28,29)/p+1/t22-/m0/s1

Potential Energy
Epot(MMFF94)=92.8746 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 399.47 g/mol
• logS: -6.75188
• SlogP: 4.2659
• Reactive groups: 1

Topological Properties

• Globularity: 0.224636
• Sterimol/B1: 3.82743
• Sterimol/B2: 3.96066
• Sterimol/B3: 5.65086
• Sterimol/B4: 9.51625
• Sterimol/L: 14.9237

Surface and Volume Properties

• Accessible surface: 668.028
• Positive charged surface: 399.783
• Negative charged surface: 268.245
• Volume: 392
• Hydrophobic surface: 517.091
• Hydrophilic surface: 150.937

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 2
• 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: 1