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MMsINC code: MMs02903229

Type: Ionized
Formula: C₂₀H₂₅Cl₂N₂O₂+

SMILES:

Clc1cccc(Cl)c1N1CC[NH+](CC1)CCc1cc(OC)c(OC)cc1

InChI:

InChI=1/C20H24Cl2N2O2/c1-25-18-7-6-15(14-19(18)26-2)8-9-23-10-12-24(13-11-23)20-16(21)4-3-5-17(20)22/h3-7,14H,8-13H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.685 kcal/mol

Physical Properties
Molecular Weight: 396.338 g/mol	logS: -4.73334	SlogP: 2.95817	Reactive groups: 0

Topological Properties
Globularity: 0.0444365	Sterimol/B1: 2.16389	Sterimol/B2: 3.19285	Sterimol/B3: 3.91078
Sterimol/B4: 7.21807	Sterimol/L: 20.2359

Surface and Volume Properties
Accessible surface: 669.686	Positive charged surface: 460.826	Negative charged surface: 208.86	Volume: 378.5
Hydrophobic surface: 622.701	Hydrophilic surface: 46.985

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:

MMs02903228
PUBCHEM-ZINC02572965