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MMsINC code: MMs00789530

Type: Ionized
Formula: C₁₈H₂₀Cl₂NO+

SMILES:

Clc1cc(cc(Cl)c1OCC=C)C[NH2+]C(C)c1ccccc1

InChI:

InChI=1/C18H19Cl2NO/c1-3-9-22-18-16(19)10-14(11-17(18)20)12-21-13(2)15-7-5-4-6-8-15/h3-8,10-11,13,21H,1,9,12H2,2H3/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7214 kcal/mol

Physical Properties
Molecular Weight: 337.27 g/mol	logS: -5.21129	SlogP: 4.7447	Reactive groups: 0

Topological Properties
Globularity: 0.0750446	Sterimol/B1: 2.16924	Sterimol/B2: 3.55181	Sterimol/B3: 4.7122
Sterimol/B4: 6.88057	Sterimol/L: 18.1789

Surface and Volume Properties
Accessible surface: 611.636	Positive charged surface: 320.447	Negative charged surface: 291.189	Volume: 327.125
Hydrophobic surface: 514.318	Hydrophilic surface: 97.318

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs00789529
CHEMBRIDGE-ZINC04811008