MMsINC Database Search


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MMsINC code: MMs02821068

Type: Neutral
Formula: C₂₂H₂₁ClN₃O₂+

SMILES:

Clc1ccc2[n+](c1)c(NCc1ccc(OC)cc1)c([nH]2)-c1ccc(OC)cc1

InChI:

InChI=1/C22H20ClN3O2/c1-27-18-8-3-15(4-9-18)13-24-22-21(16-5-10-19(28-2)11-6-16)25-20-12-7-17(23)14-26(20)22/h3-12,14,24H,13H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=188.311 kcal/mol

Physical Properties
Molecular Weight: 394.882 g/mol	logS: -6.68875	SlogP: 4.9695	Reactive groups: 0

Topological Properties
Globularity: 0.0905152	Sterimol/B1: 2.60681	Sterimol/B2: 4.86633	Sterimol/B3: 6.06162
Sterimol/B4: 10.1228	Sterimol/L: 14.9523

Surface and Volume Properties
Accessible surface: 675.648	Positive charged surface: 427.196	Negative charged surface: 248.452	Volume: 369.875
Hydrophobic surface: 594.214	Hydrophilic surface: 81.434

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.