MMsINC Database Search


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MMsINC code: MMs00110074

Type: Neutral
Formula: C₁₆H₁₆ClN₂+

SMILES:

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

InChI:

InChI=1/C16H16ClN2/c1-3-18-12(2)19(14-7-5-4-6-8-14)15-10-9-13(17)11-16(15)18/h4-11H,3H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.788 kcal/mol

Physical Properties
Molecular Weight: 271.771 g/mol	logS: -4.44586	SlogP: 4.16612	Reactive groups: 0

Topological Properties
Globularity: 0.101026	Sterimol/B1: 2.58777	Sterimol/B2: 2.6947	Sterimol/B3: 3.92183
Sterimol/B4: 8.19232	Sterimol/L: 12.9312

Surface and Volume Properties
Accessible surface: 495.089	Positive charged surface: 274.69	Negative charged surface: 220.399	Volume: 270
Hydrophobic surface: 450.244	Hydrophilic surface: 44.845

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.