MMsINC Database Search


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MMsINC code: MMs01569696

Type: Neutral
Formula: C₁₆H₁₉Cl₂N₂+

SMILES:

Clc1ccc(cc1)CN[N+](Cc1ccc(Cl)cc1)(C)C

InChI:

InChI=1/C16H19Cl2N2/c1-20(2,12-14-5-9-16(18)10-6-14)19-11-13-3-7-15(17)8-4-13/h3-10,19H,11-12H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.743 kcal/mol

Physical Properties
Molecular Weight: 310.248 g/mol	logS: -4.05972	SlogP: 4.8074	Reactive groups: 0

Topological Properties
Globularity: 0.0526042	Sterimol/B1: 2.37429	Sterimol/B2: 2.45	Sterimol/B3: 4.11559
Sterimol/B4: 4.81503	Sterimol/L: 18.7306

Surface and Volume Properties
Accessible surface: 550.486	Positive charged surface: 284.07	Negative charged surface: 266.416	Volume: 296.125
Hydrophobic surface: 497.888	Hydrophilic surface: 52.598

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: no related molecules available.