MMsINC Database Search


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MMsINC code: MMs00652206

Type: Ionized
Formula: C₁₉H₂₂ClN₂O₃+

SMILES:

Clc1cc(ccc1OC)C(=O)Nc1ccc(cc1)C[NH+]1CCOCC1

InChI:

InChI=1/C19H21ClN2O3/c1-24-18-7-4-15(12-17(18)20)19(23)21-16-5-2-14(3-6-16)13-22-8-10-25-11-9-22/h2-7,12H,8-11,13H2,1H3,(H,21,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2353 kcal/mol

Physical Properties
Molecular Weight: 361.849 g/mol	logS: -4.27808	SlogP: 2.2824	Reactive groups: 0

Topological Properties
Globularity: 0.0410231	Sterimol/B1: 3.81272	Sterimol/B2: 4.20243	Sterimol/B3: 4.38375
Sterimol/B4: 5.01447	Sterimol/L: 21.0443

Surface and Volume Properties
Accessible surface: 634.814	Positive charged surface: 432.278	Negative charged surface: 202.536	Volume: 346
Hydrophobic surface: 556.051	Hydrophilic surface: 78.763

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00652205
CHEMBRIDGE-ZINC01019389