MMsINC Database Search


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

MMsINC code: MMs00750443

Type: Ionized
Formula: C₁₃H₂₀Cl₂NO+

SMILES:

Clc1cc(OCCCC[NH2+]C(C)C)ccc1Cl

InChI:

InChI=1/C13H19Cl2NO/c1-10(2)16-7-3-4-8-17-11-5-6-12(14)13(15)9-11/h5-6,9-10,16H,3-4,7-8H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.4693 kcal/mol

Physical Properties
Molecular Weight: 277.215 g/mol	logS: -3.70435	SlogP: 3.1242	Reactive groups: 0

Topological Properties
Globularity: 0.0251096	Sterimol/B1: 2.4511	Sterimol/B2: 2.82263	Sterimol/B3: 3.58376
Sterimol/B4: 6.03299	Sterimol/L: 18.6078

Surface and Volume Properties
Accessible surface: 549.492	Positive charged surface: 325.273	Negative charged surface: 224.22	Volume: 270.25
Hydrophobic surface: 483.588	Hydrophilic surface: 65.904

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:

MMs00750442
CHEMBRIDGE-ZINC03002055