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MMsINC code: MMs03066597

Type: Ionized
Formula: C₂₀H₂₃Cl₂N₂O+

SMILES:

Clc1cc(Cl)cc2c1[nH]c(-c1ccccc1OCC)c2CCCC[NH3+]

InChI:

InChI=1/C20H22Cl2N2O/c1-2-25-18-9-4-3-8-15(18)19-14(7-5-6-10-23)16-11-13(21)12-17(22)20(16)24-19/h3-4,8-9,11-12,24H,2,5-7,10,23H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.1267 kcal/mol

Physical Properties
Molecular Weight: 378.323 g/mol	logS: -6.02167	SlogP: 5.10497	Reactive groups: 0

Topological Properties
Globularity: 0.377132	Sterimol/B1: 2.22879	Sterimol/B2: 4.00011	Sterimol/B3: 8.67192
Sterimol/B4: 10.4919	Sterimol/L: 14.4854

Surface and Volume Properties
Accessible surface: 661.614	Positive charged surface: 399.084	Negative charged surface: 258.527	Volume: 361.625
Hydrophobic surface: 544.857	Hydrophilic surface: 116.757

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: 1	Oprea's lead like rule: 1

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Parent related molecule:

MMs03066596
PUBCHEM-ZINC03740923