MMsINC Database Search


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MMsINC code: MMs02339207

Type: Neutral
Formula: C₈H₁₀ClN

SMILES:

ClCCNc1ccccc1

InChI:

InChI=1/C8H10ClN/c9-6-7-10-8-4-2-1-3-5-8/h1-5,10H,6-7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.6373 kcal/mol

Physical Properties
Molecular Weight: 155.628 g/mol	logS: -1.94662	SlogP: 2.3373	Reactive groups: 1

Topological Properties
Globularity: 0.024362	Sterimol/B1: 2.37432	Sterimol/B2: 2.37643	Sterimol/B3: 3.51701
Sterimol/B4: 4.19478	Sterimol/L: 12.2803

Surface and Volume Properties
Accessible surface: 353.325	Positive charged surface: 187.517	Negative charged surface: 165.808	Volume: 155.5
Hydrophobic surface: 263.225	Hydrophilic surface: 90.1

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.