MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00613913

Type: Ionized
Formula: C₁₂H₁₅Cl₂N₂O+

SMILES:

Clc1ccc(Cl)cc1C(=O)N1CC[NH+](CC1)C

InChI:

InChI=1/C12H14Cl2N2O/c1-15-4-6-16(7-5-15)12(17)10-8-9(13)2-3-11(10)14/h2-3,8H,4-7H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3048 kcal/mol

Physical Properties
Molecular Weight: 274.171 g/mol	logS: -2.91594	SlogP: 0.9639	Reactive groups: 0

Topological Properties
Globularity: 0.11651	Sterimol/B1: 2.78367	Sterimol/B2: 3.62393	Sterimol/B3: 4.3239
Sterimol/B4: 5.04052	Sterimol/L: 13.8626

Surface and Volume Properties
Accessible surface: 464.395	Positive charged surface: 278.807	Negative charged surface: 185.588	Volume: 247.375
Hydrophobic surface: 387.63	Hydrophilic surface: 76.765

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:

MMs00613912
CHEMBRIDGE-ZINC00434340