MMsINC Database Search


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MMsINC code: MMs02002040

Type: Neutral
Formula: C₂₂H₂₀N₃O₃+

SMILES:

O(C)c1cc(ccc1OC)C(=O)Nc1[n+]2c([nH]c1-c1ccccc1)cccc2

InChI:

InChI=1/C22H19N3O3/c1-27-17-12-11-16(14-18(17)28-2)22(26)24-21-20(15-8-4-3-5-9-15)23-19-10-6-7-13-25(19)21/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)=129.98 kcal/mol

Physical Properties
Molecular Weight: 374.42 g/mol	logS: -6.36009	SlogP: 3.6899	Reactive groups: 0

Topological Properties
Globularity: 0.140973	Sterimol/B1: 2.34985	Sterimol/B2: 6.02374	Sterimol/B3: 6.68737
Sterimol/B4: 7.50691	Sterimol/L: 15.7723

Surface and Volume Properties
Accessible surface: 649.579	Positive charged surface: 437.113	Negative charged surface: 212.465	Volume: 361.375
Hydrophobic surface: 553.722	Hydrophilic surface: 95.857

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.