MMsINC Database Search


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MMsINC code: MMs02823201

Type: Neutral
Formula: C₁₂H₁₉ClN+

SMILES:

ClCC[N+](Cc1ccccc1)(CC)C

InChI:

InChI=1/C12H19ClN/c1-3-14(2,10-9-13)11-12-7-5-4-6-8-12/h4-8H,3,9-11H2,1-2H3/q+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.536 kcal/mol

Physical Properties
Molecular Weight: 212.744 g/mol	logS: -2.21844	SlogP: 3.1583	Reactive groups: 1

Topological Properties
Globularity: 0.135816	Sterimol/B1: 2.34382	Sterimol/B2: 3.08406	Sterimol/B3: 3.36743
Sterimol/B4: 6.01565	Sterimol/L: 13.4947

Surface and Volume Properties
Accessible surface: 416.036	Positive charged surface: 253.049	Negative charged surface: 162.987	Volume: 223.625
Hydrophobic surface: 298.665	Hydrophilic surface: 117.371

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: no related molecules available.