MMsINC Database Search


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

MMsINC code: MMs03057827

Type: Ionized
Formula: C₁₉H₂₃Cl₂N₂O+

SMILES:

Clc1cc(ccc1Cl)C([NH+]1CCNCC1)c1ccccc1OCC

InChI:

InChI=1/C19H22Cl2N2O/c1-2-24-18-6-4-3-5-15(18)19(23-11-9-22-10-12-23)14-7-8-16(20)17(21)13-14/h3-8,13,19,22H,2,9-12H2,1H3/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3837 kcal/mol

Physical Properties
Molecular Weight: 366.312 g/mol	logS: -4.76179	SlogP: 3.0651	Reactive groups: 0

Topological Properties
Globularity: 0.451082	Sterimol/B1: 2.12379	Sterimol/B2: 4.63276	Sterimol/B3: 8.32856
Sterimol/B4: 8.66749	Sterimol/L: 12.3901

Surface and Volume Properties
Accessible surface: 606.366	Positive charged surface: 370.072	Negative charged surface: 236.295	Volume: 349.75
Hydrophobic surface: 543.37	Hydrophilic surface: 62.996

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs03057826
PUBCHEM-ZINC03725481