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MMsINC code: MMs03063390

Type: Ionized
Formula: C₁₁H₁₆ClN₂+

SMILES:

Clc1ncccc1C1[NH2+]CCCCC1

InChI:

InChI=1/C11H15ClN2/c12-11-9(5-4-8-14-11)10-6-2-1-3-7-13-10/h4-5,8,10,13H,1-3,6-7H2/p+1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.9984 kcal/mol

Physical Properties
Molecular Weight: 211.716 g/mol	logS: -1.84432	SlogP: 2.009	Reactive groups: 0

Topological Properties
Globularity: 0.182359	Sterimol/B1: 2.35249	Sterimol/B2: 2.80875	Sterimol/B3: 4.64738
Sterimol/B4: 5.36154	Sterimol/L: 12.3415

Surface and Volume Properties
Accessible surface: 412.482	Positive charged surface: 281.193	Negative charged surface: 131.289	Volume: 210.125
Hydrophobic surface: 359.638	Hydrophilic surface: 52.844

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs03063389
PUBCHEM-ZINC03735181