MMsINC Database Search


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MMsINC code: MMs02307517

Type: Neutral
Formula: C₁₀H₁₅ClN+

SMILES:

ClCC[NH+](Cc1ccccc1)C

InChI:

InChI=1/C10H14ClN/c1-12(8-7-11)9-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.9735 kcal/mol

Physical Properties
Molecular Weight: 184.69 g/mol	logS: -1.99722	SlogP: 1.2065	Reactive groups: 1

Topological Properties
Globularity: 0.111892	Sterimol/B1: 2.2865	Sterimol/B2: 2.41727	Sterimol/B3: 4.29675
Sterimol/B4: 5.12794	Sterimol/L: 13.6124

Surface and Volume Properties
Accessible surface: 406.604	Positive charged surface: 255.617	Negative charged surface: 150.986	Volume: 194.125
Hydrophobic surface: 302.152	Hydrophilic surface: 104.452

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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Ions/Tautomers related molecules

MMs02307518
NCID-ZINC01671504