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MMsINC code: MMs03063386

Type: Ionized
Formula: C₁₁H₁₆ClN₂+

SMILES:

Clc1cnccc1C1[NH2+]CCCCC1

InChI:

InChI=1/C11H15ClN2/c12-10-8-13-7-5-9(10)11-4-2-1-3-6-14-11/h5,7-8,11,14H,1-4,6H2/p+1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.5753 kcal/mol

Physical Properties
Molecular Weight: 211.716 g/mol	logS: -1.53306	SlogP: 2.009	Reactive groups: 0

Topological Properties
Globularity: 0.207656	Sterimol/B1: 2.42572	Sterimol/B2: 2.42661	Sterimol/B3: 4.82413
Sterimol/B4: 4.94427	Sterimol/L: 11.6591

Surface and Volume Properties
Accessible surface: 412.722	Positive charged surface: 298.56	Negative charged surface: 114.162	Volume: 211.75
Hydrophobic surface: 364.751	Hydrophilic surface: 47.971

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:

MMs03063385
PUBCHEM-ZINC03735179