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MMsINC code: MMs00388395

Type: Ionized
Formula: C₁₉H₂₀Cl₂N₃+

SMILES:

Clc1ccc(cc1)C[NH+]1CCC(CC1)c1[nH]c2c(n1)cc(Cl)cc2

InChI:

InChI=1/C19H19Cl2N3/c20-15-3-1-13(2-4-15)12-24-9-7-14(8-10-24)19-22-17-6-5-16(21)11-18(17)23-19/h1-6,11,14H,7-10,12H2,(H,22,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.1539 kcal/mol

Physical Properties
Molecular Weight: 361.296 g/mol	logS: -5.20835	SlogP: 4.0986	Reactive groups: 0

Topological Properties
Globularity: 0.0721644	Sterimol/B1: 2.77648	Sterimol/B2: 3.94988	Sterimol/B3: 4.76835
Sterimol/B4: 5.26035	Sterimol/L: 19.8811

Surface and Volume Properties
Accessible surface: 616.819	Positive charged surface: 333.417	Negative charged surface: 283.403	Volume: 338.75
Hydrophobic surface: 557.72	Hydrophilic surface: 59.099

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs00388393
ASINEX-ZINC04861755