MMsINC Database Search


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MMsINC code: MMs01733231

Type: Ionized
Formula: C₁₉H₂₃ClN₃O+

SMILES:

Clc1ccccc1C[NH+]1CCN(\N=C(/C)\c2ccc(O)cc2)CC1

InChI:

InChI=1/C19H22ClN3O/c1-15(16-6-8-18(24)9-7-16)21-23-12-10-22(11-13-23)14-17-4-2-3-5-19(17)20/h2-9,24H,10-14H2,1H3/p+1/b21-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1453 kcal/mol

Physical Properties
Molecular Weight: 344.866 g/mol	logS: -3.72737	SlogP: 2.4367	Reactive groups: 0

Topological Properties
Globularity: 0.134103	Sterimol/B1: 2.41755	Sterimol/B2: 2.51425	Sterimol/B3: 6.4626
Sterimol/B4: 6.57821	Sterimol/L: 16.6049

Surface and Volume Properties
Accessible surface: 608.472	Positive charged surface: 394.637	Negative charged surface: 213.835	Volume: 339.375
Hydrophobic surface: 541.879	Hydrophilic surface: 66.593

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs01733230
IBS-ZINC00231213