MMsINC Database Search


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MMsINC code: MMs02700370

Type: Neutral
Formula: C₁₆H₁₉Cl₂N₂+

SMILES:

Clc1cc(ccc1Cl)-c1n2CCCc2[n+](c1)C(C)(C)C

InChI:

InChI=1/C16H19Cl2N2/c1-16(2,3)20-10-14(19-8-4-5-15(19)20)11-6-7-12(17)13(18)9-11/h6-7,9-10H,4-5,8H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1453 kcal/mol

Physical Properties
Molecular Weight: 310.248 g/mol	logS: -4.81558	SlogP: 5.02847	Reactive groups: 0

Topological Properties
Globularity: 0.0724436	Sterimol/B1: 1.98026	Sterimol/B2: 3.59367	Sterimol/B3: 3.65391
Sterimol/B4: 8.20473	Sterimol/L: 14.658

Surface and Volume Properties
Accessible surface: 531.144	Positive charged surface: 292.582	Negative charged surface: 238.562	Volume: 294.125
Hydrophobic surface: 448.949	Hydrophilic surface: 82.195

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.