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MMsINC code: MMs00446289

Type: Neutral
Formula: C₁₈H₂₀Cl₂N₃+

SMILES:

Clc1cc(ccc1Cl)\C=N\N1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C18H19Cl2N3/c19-17-7-6-16(12-18(17)20)13-21-23-10-8-22(9-11-23)14-15-4-2-1-3-5-15/h1-7,12-13H,8-11,14H2/p+1/b21-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5102 kcal/mol

Physical Properties
Molecular Weight: 349.285 g/mol	logS: -4.51745	SlogP: 2.9944	Reactive groups: 0

Topological Properties
Globularity: 0.0593732	Sterimol/B1: 2.71795	Sterimol/B2: 3.56137	Sterimol/B3: 3.95745
Sterimol/B4: 5.29499	Sterimol/L: 19.6884

Surface and Volume Properties
Accessible surface: 627.948	Positive charged surface: 366.193	Negative charged surface: 261.755	Volume: 333.25
Hydrophobic surface: 594.087	Hydrophilic surface: 33.861

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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Ions/Tautomers related molecules

MMs00446290
AURORAFEINCHEMIE-ZINC00228601