MMsINC Database Search


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MMsINC code: MMs00738781

Type: Ionized
Formula: C₁₆H₂₆Cl₂NO+

SMILES:

Clc1cc(Cl)ccc1OCCCCCC[NH2+]CCCC

InChI:

InChI=1/C16H25Cl2NO/c1-2-3-10-19-11-6-4-5-7-12-20-16-9-8-14(17)13-15(16)18/h8-9,13,19H,2-7,10-12H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.6037 kcal/mol

Physical Properties
Molecular Weight: 319.296 g/mol	logS: -4.49767	SlogP: 4.2961	Reactive groups: 0

Topological Properties
Globularity: 0.0112383	Sterimol/B1: 2.38036	Sterimol/B2: 2.38781	Sterimol/B3: 3.39405
Sterimol/B4: 5.64662	Sterimol/L: 23.6044

Surface and Volume Properties
Accessible surface: 657.575	Positive charged surface: 428.063	Negative charged surface: 229.513	Volume: 323.25
Hydrophobic surface: 602.178	Hydrophilic surface: 55.397

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs00738780
CHEMBRIDGE-ZINC02900301