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MMsINC code: MMs02650947

Type: Ionized
Formula: C₁₇H₂₀ClN₂+

SMILES:

Clc1ccccc1N1CC[NH+](CC1)Cc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.337 kcal/mol

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

Topological Properties
Globularity: 0.079865	Sterimol/B1: 2.25109	Sterimol/B2: 3.86276	Sterimol/B3: 4.41148
Sterimol/B4: 4.70399	Sterimol/L: 16.4147

Surface and Volume Properties
Accessible surface: 524.795	Positive charged surface: 333.02	Negative charged surface: 191.775	Volume: 295.5
Hydrophobic surface: 496.049	Hydrophilic surface: 28.746

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:

MMs02650946
PUBCHEM-ZINC00292196