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MMsINC code: MMs02644559

Type: Ionized
Formula: C₁₉H₂₄ClN₂O₂+

SMILES:

Clc1cc(N2CC[NH+](CC2)Cc2cc(OCC)c(O)cc2)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0211 kcal/mol

Physical Properties
Molecular Weight: 347.866 g/mol	logS: -3.85246	SlogP: 2.6158	Reactive groups: 0

Topological Properties
Globularity: 0.0731212	Sterimol/B1: 2.55648	Sterimol/B2: 2.57055	Sterimol/B3: 4.97912
Sterimol/B4: 7.8101	Sterimol/L: 18.1489

Surface and Volume Properties
Accessible surface: 627.857	Positive charged surface: 411.524	Negative charged surface: 216.333	Volume: 342.375
Hydrophobic surface: 531.623	Hydrophilic surface: 96.234

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:

MMs02644558
PUBCHEM-ZINC00240360