MMsINC Database Search


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MMsINC code: MMs02651157

Type: Ionized
Formula: C₁₉H₂₄ClN₂O₂+

SMILES:

Clc1ccc(N2CC[NH+](CC2)Cc2cc(OC)ccc2OC)cc1

InChI:

InChI=1/C19H23ClN2O2/c1-23-18-7-8-19(24-2)15(13-18)14-21-9-11-22(12-10-21)17-5-3-16(20)4-6-17/h3-8,13H,9-12,14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.766 kcal/mol

Physical Properties
Molecular Weight: 347.866 g/mol	logS: -3.93758	SlogP: 2.5287	Reactive groups: 0

Topological Properties
Globularity: 0.0782694	Sterimol/B1: 2.49298	Sterimol/B2: 3.13998	Sterimol/B3: 4.41305
Sterimol/B4: 7.10792	Sterimol/L: 19.3565

Surface and Volume Properties
Accessible surface: 617.728	Positive charged surface: 436.119	Negative charged surface: 181.609	Volume: 345.875
Hydrophobic surface: 582.823	Hydrophilic surface: 34.905

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02651156
PUBCHEM-ZINC00293753