MMsINC Database Search


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MMsINC code: MMs01261200

Type: Neutral
Formula: C₂₂H₂₀N₃O₂+

SMILES:

O(C)c1cc(ccc1)C(=O)Nc1[n+]2c([nH]c1-c1ccccc1)c(ccc2)C

InChI:

InChI=1/C22H19N3O2/c1-15-8-7-13-25-20(15)23-19(16-9-4-3-5-10-16)21(25)24-22(26)17-11-6-12-18(14-17)27-2/h3-14H,1-2H3,(H,24,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.36 kcal/mol

Physical Properties
Molecular Weight: 358.421 g/mol	logS: -6.47018	SlogP: 3.98972	Reactive groups: 0

Topological Properties
Globularity: 0.0603006	Sterimol/B1: 2.71724	Sterimol/B2: 4.19301	Sterimol/B3: 4.58304
Sterimol/B4: 9.4658	Sterimol/L: 16.836

Surface and Volume Properties
Accessible surface: 630.807	Positive charged surface: 400.041	Negative charged surface: 230.766	Volume: 353.25
Hydrophobic surface: 548.585	Hydrophilic surface: 82.222

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 3
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: no related molecules available.