MMsINC Database Search


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MMsINC code: MMs01935142

Type: Neutral
Formula: C₂₂H₂₃ClN₃O+

SMILES:

Clc1ccc(cc1)-c1n2CCCc2[n+](c1)CC(=O)Nc1ccc(cc1C)C

InChI:

InChI=1/C22H22ClN3O/c1-15-5-10-19(16(2)12-15)24-21(27)14-25-13-20(26-11-3-4-22(25)26)17-6-8-18(23)9-7-17/h5-10,12-13H,3-4,11,14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.202 kcal/mol

Physical Properties
Molecular Weight: 380.899 g/mol	logS: -5.73048	SlogP: 4.83051	Reactive groups: 0

Topological Properties
Globularity: 0.119345	Sterimol/B1: 2.16259	Sterimol/B2: 5.22919	Sterimol/B3: 6.41591
Sterimol/B4: 6.72255	Sterimol/L: 18.795

Surface and Volume Properties
Accessible surface: 674.974	Positive charged surface: 411.702	Negative charged surface: 263.272	Volume: 371
Hydrophobic surface: 611.077	Hydrophilic surface: 63.897

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.