MMsINC Database Search


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MMsINC code: MMs01812811

Type: Neutral
Formula: C₂₂H₂₃ClN₃O₂+

SMILES:

Clc1ccc(cc1)-c1n2CCCc2[n+](c1)CC(=O)Nc1ccc(OCC)cc1

InChI:

InChI=1/C22H22ClN3O2/c1-2-28-19-11-9-18(10-12-19)24-21(27)15-25-14-20(26-13-3-4-22(25)26)16-5-7-17(23)8-6-16/h5-12,14H,2-4,13,15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.098 kcal/mol

Physical Properties
Molecular Weight: 396.898 g/mol	logS: -5.47368	SlogP: 4.61237	Reactive groups: 0

Topological Properties
Globularity: 0.0712443	Sterimol/B1: 2.54005	Sterimol/B2: 4.72563	Sterimol/B3: 5.91827
Sterimol/B4: 6.76472	Sterimol/L: 21.0973

Surface and Volume Properties
Accessible surface: 697.159	Positive charged surface: 440.283	Negative charged surface: 256.876	Volume: 379
Hydrophobic surface: 594.9	Hydrophilic surface: 102.259

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.