MMsINC Database Search


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MMsINC code: MMs02644242

Type: Ionized
Formula: C₁₉H₂₃ClN₃O+

SMILES:

Clc1ccc(N2CC[NH+](CC2)Cc2ccc(NC(=O)C)cc2)cc1

InChI:

InChI=1/C19H22ClN3O/c1-15(24)21-18-6-2-16(3-7-18)14-22-10-12-23(13-11-22)19-8-4-17(20)5-9-19/h2-9H,10-14H2,1H3,(H,21,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.382 kcal/mol

Physical Properties
Molecular Weight: 344.866 g/mol	logS: -4.04627	SlogP: 2.4699	Reactive groups: 0

Topological Properties
Globularity: 0.0597765	Sterimol/B1: 2.58015	Sterimol/B2: 3.40715	Sterimol/B3: 5.18821
Sterimol/B4: 5.38774	Sterimol/L: 20.8667

Surface and Volume Properties
Accessible surface: 628.778	Positive charged surface: 388.39	Negative charged surface: 240.388	Volume: 344.125
Hydrophobic surface: 545.436	Hydrophilic surface: 83.342

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs02644241
PUBCHEM-ZINC00239562