MMsINC Database Search


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MMsINC code: MMs00286463

Type: Neutral
Formula: C₁₆H₁₆ClN₂O+

SMILES:

Clc1cc2[n+](CCO)c(n(c2cc1)-c1ccccc1)C

InChI:

InChI=1/C16H16ClN2O/c1-12-18(9-10-20)16-11-13(17)7-8-15(16)19(12)14-5-3-2-4-6-14/h2-8,11,20H,9-10H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5612 kcal/mol

Physical Properties
Molecular Weight: 287.77 g/mol	logS: -3.91611	SlogP: 3.13852	Reactive groups: 0

Topological Properties
Globularity: 0.0962374	Sterimol/B1: 2.02889	Sterimol/B2: 2.51392	Sterimol/B3: 4.08498
Sterimol/B4: 8.97562	Sterimol/L: 13.6239

Surface and Volume Properties
Accessible surface: 509.036	Positive charged surface: 286.663	Negative charged surface: 222.373	Volume: 276.625
Hydrophobic surface: 434.503	Hydrophilic surface: 74.533

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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.