MMsINC Database Search


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

MMsINC code: MMs00822715

Type: Neutral
Formula: C₁₉H₂₂Cl₂N+

SMILES:

Clc1c(cccc1Cl)C[NH+]1CCC(CC1)Cc1ccccc1

InChI:

InChI=1/C19H21Cl2N/c20-18-8-4-7-17(19(18)21)14-22-11-9-16(10-12-22)13-15-5-2-1-3-6-15/h1-8,16H,9-14H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.008 kcal/mol

Physical Properties
Molecular Weight: 335.298 g/mol	logS: -5.47205	SlogP: 4.29737	Reactive groups: 0

Topological Properties
Globularity: 0.0800805	Sterimol/B1: 3.19146	Sterimol/B2: 3.62911	Sterimol/B3: 4.35741
Sterimol/B4: 4.81615	Sterimol/L: 17.5234

Surface and Volume Properties
Accessible surface: 580.998	Positive charged surface: 334.695	Negative charged surface: 246.303	Volume: 330
Hydrophobic surface: 565.624	Hydrophilic surface: 15.374

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:

Ions/Tautomers related molecules

MMs00822716
CHEMBRIDGE-ZINC04990306