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MMsINC code: MMs01577263

Type: Neutral
Formula: C₁₈H₂₀Cl₂N₃+

SMILES:

Clc1cc(ccc1)\C=N\N1CC[NH+](CC1)Cc1ccc(Cl)cc1

InChI:

InChI=1/C18H19Cl2N3/c19-17-6-4-15(5-7-17)14-22-8-10-23(11-9-22)21-13-16-2-1-3-18(20)12-16/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)=76.5617 kcal/mol

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

Topological Properties
Globularity: 0.0625809	Sterimol/B1: 3.58163	Sterimol/B2: 4.02924	Sterimol/B3: 4.89544
Sterimol/B4: 5.35485	Sterimol/L: 18.855

Surface and Volume Properties
Accessible surface: 614.71	Positive charged surface: 349.601	Negative charged surface: 265.109	Volume: 333.625
Hydrophobic surface: 582.935	Hydrophilic surface: 31.775

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

MMs01577264
ENAMINE-ZINC05024748