MMsINC Database Search


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MMsINC code: MMs01559037

Type: Neutral
Formula: C₂₄H₂₁N₂O₃+

SMILES:

O(C)c1ccc(cc1)C(=O)\C(=C\c1ccc(OC)cc1)\c1[nH+]c2c([nH]1)cccc
2

InChI:

InChI=1/C24H20N2O3/c1-28-18-11-7-16(8-12-18)15-20(23(27)17-9-13-19(29-2)14-10-17)24-25-21-5-3-4-6-22(21)26-24/h3-15H,1-2H3,(H,25,26)/p+1/b20-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7321 kcal/mol

Physical Properties
Molecular Weight: 385.443 g/mol	logS: -6.06889	SlogP: 4.4227	Reactive groups: 1

Topological Properties
Globularity: 0.13757	Sterimol/B1: 2.94535	Sterimol/B2: 4.40245	Sterimol/B3: 5.39651
Sterimol/B4: 7.30968	Sterimol/L: 18.3123

Surface and Volume Properties
Accessible surface: 665.888	Positive charged surface: 453.575	Negative charged surface: 212.313	Volume: 380.125
Hydrophobic surface: 586.587	Hydrophilic surface: 79.301

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01559038
ENAMINE-ZINC04864465