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MMsINC code: MMs00829451

Type: Ionized
Formula: C₁₂H₁₅Cl₂N₂O+

SMILES:

Clc1cc(Cl)ccc1C(=O)N1CC[NH+](CC1)C

InChI:

InChI=1/C12H14Cl2N2O/c1-15-4-6-16(7-5-15)12(17)10-3-2-9(13)8-11(10)14/h2-3,8H,4-7H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7832 kcal/mol

Physical Properties
Molecular Weight: 274.171 g/mol	logS: -2.91594	SlogP: 0.9639	Reactive groups: 0

Topological Properties
Globularity: 0.110913	Sterimol/B1: 2.59828	Sterimol/B2: 3.36138	Sterimol/B3: 4.29422
Sterimol/B4: 5.14885	Sterimol/L: 14.4181

Surface and Volume Properties
Accessible surface: 463.17	Positive charged surface: 278.676	Negative charged surface: 184.494	Volume: 247.875
Hydrophobic surface: 386.489	Hydrophilic surface: 76.681

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs00829450
CHEMDIV-ZINC00035369