MMsINC Database Search


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MMsINC code: MMs02650180

Type: Ionized
Formula: C₁₆H₁₆Cl₂N+

SMILES:

Clc1cc(ccc1Cl)C[NH+]1CCc2c(C1)cccc2

InChI:

InChI=1/C16H15Cl2N/c17-15-6-5-12(9-16(15)18)10-19-8-7-13-3-1-2-4-14(13)11-19/h1-6,9H,7-8,10-11H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0634 kcal/mol

Physical Properties
Molecular Weight: 293.217 g/mol	logS: -4.65229	SlogP: 3.66737	Reactive groups: 0

Topological Properties
Globularity: 0.121117	Sterimol/B1: 3.51807	Sterimol/B2: 3.53272	Sterimol/B3: 4.21103
Sterimol/B4: 5.8837	Sterimol/L: 14.8663

Surface and Volume Properties
Accessible surface: 516.244	Positive charged surface: 265.936	Negative charged surface: 250.308	Volume: 278.375
Hydrophobic surface: 498.103	Hydrophilic surface: 18.141

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

search links for this molecule:

Parent related molecule:

MMs02650179
PUBCHEM-ZINC00282561