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MMsINC code: MMs00001080

Type: Neutral
Formula: C₁₂H₁₇ClN+

SMILES:

Clc1cc(ccc1)C1[NH2+]CCCCC1

InChI:

InChI=1/C12H16ClN/c13-11-6-4-5-10(9-11)12-7-2-1-3-8-14-12/h4-6,9,12,14H,1-3,7-8H2/p+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.8143 kcal/mol

Physical Properties
Molecular Weight: 210.728 g/mol	logS: -2.7912	SlogP: 2.614	Reactive groups: 0

Topological Properties
Globularity: 0.174285	Sterimol/B1: 2.34005	Sterimol/B2: 2.84537	Sterimol/B3: 4.58687
Sterimol/B4: 5.07298	Sterimol/L: 12.3432

Surface and Volume Properties
Accessible surface: 422.794	Positive charged surface: 271.137	Negative charged surface: 151.657	Volume: 216.75
Hydrophobic surface: 393.044	Hydrophilic surface: 29.75

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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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Ions/Tautomers related molecules

MMs00001081
ACDBLOCKS-ZINC02582656