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MMsINC code: MMs03041725

Type: Ionized
Formula: C₁₉H₂₁Cl₂N₂O+

SMILES:

Clc1c(cccc1Cl)-c1[nH]c2c(cc(OC)cc2)c1CCCC[NH3+]

InChI:

InChI=1/C19H20Cl2N2O/c1-24-12-8-9-17-15(11-12)13(5-2-3-10-22)19(23-17)14-6-4-7-16(20)18(14)21/h4,6-9,11,23H,2-3,5,10,22H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5995 kcal/mol

Physical Properties
Molecular Weight: 364.296 g/mol	logS: -5.69446	SlogP: 4.71487	Reactive groups: 0

Topological Properties
Globularity: 0.0945141	Sterimol/B1: 3.8355	Sterimol/B2: 4.60748	Sterimol/B3: 5.0923
Sterimol/B4: 7.55644	Sterimol/L: 14.6073

Surface and Volume Properties
Accessible surface: 629.466	Positive charged surface: 403.872	Negative charged surface: 221.305	Volume: 342.75
Hydrophobic surface: 519.003	Hydrophilic surface: 110.463

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

MMs03041724
PUBCHEM-ZINC03686934