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MMsINC code: MMs02644486

Type: Ionized
Formula: C₁₇H₂₀ClN₂+

SMILES:

Clc1ccccc1C[NH+]1CCN(CC1)c1ccccc1

InChI:

InChI=1/C17H19ClN2/c18-17-9-5-4-6-15(17)14-19-10-12-20(13-11-19)16-7-2-1-3-8-16/h1-9H,10-14H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.966 kcal/mol

Physical Properties
Molecular Weight: 287.814 g/mol	logS: -3.83682	SlogP: 2.5115	Reactive groups: 0

Topological Properties
Globularity: 0.0721551	Sterimol/B1: 3.44487	Sterimol/B2: 3.51135	Sterimol/B3: 3.66719
Sterimol/B4: 5.27571	Sterimol/L: 16.4121

Surface and Volume Properties
Accessible surface: 527.291	Positive charged surface: 327.249	Negative charged surface: 200.042	Volume: 295.375
Hydrophobic surface: 500.879	Hydrophilic surface: 26.412

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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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Parent related molecule:

MMs02644485
PUBCHEM-ZINC00240190