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MMsINC code: MMs03790873

Type: Ionized
Formula: C₁₇H₂₀Cl₂N₃+

SMILES:

Clc1cc(ccc1Cl)C([NH+]1CCNCC1)c1ncccc1C

InChI:

InChI=1/C17H19Cl2N3/c1-12-3-2-6-21-16(12)17(22-9-7-20-8-10-22)13-4-5-14(18)15(19)11-13/h2-6,11,17,20H,7-10H2,1H3/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9804 kcal/mol

Physical Properties
Molecular Weight: 337.274 g/mol	logS: -3.43945	SlogP: 2.36982	Reactive groups: 0

Topological Properties
Globularity: 0.308951	Sterimol/B1: 2.28883	Sterimol/B2: 4.60649	Sterimol/B3: 7.04795
Sterimol/B4: 8.37695	Sterimol/L: 11.4069

Surface and Volume Properties
Accessible surface: 553.768	Positive charged surface: 337.7	Negative charged surface: 216.068	Volume: 318.875
Hydrophobic surface: 512.57	Hydrophilic surface: 41.198

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs03790872
PUBCHEM-ZINC06547693