MMsINC Database Search


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MMsINC code: MMs00770782

Type: Ionized
Formula: C₁₉H₂₃ClN₃O+

SMILES:

Clc1ccccc1C[NH+]1CCN(\N=C(\C)/c2ccccc2O)CC1

InChI:

InChI=1/C19H22ClN3O/c1-15(17-7-3-5-9-19(17)24)21-23-12-10-22(11-13-23)14-16-6-2-4-8-18(16)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)=82.584 kcal/mol

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

Topological Properties
Globularity: 0.123023	Sterimol/B1: 2.45586	Sterimol/B2: 2.71702	Sterimol/B3: 5.54687
Sterimol/B4: 6.83143	Sterimol/L: 16.328

Surface and Volume Properties
Accessible surface: 599.318	Positive charged surface: 372.731	Negative charged surface: 226.588	Volume: 340.375
Hydrophobic surface: 559.381	Hydrophilic surface: 39.937

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

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Parent related molecule:

MMs00770781
CHEMBRIDGE-ZINC04531265