MMsINC Database Search


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

MMsINC code: MMs02856465

Type: Ionized
Formula: C₁₄H₂₄ClN₂O₂+

SMILES:

Clc1cc(N)cc(OC)c1OCCC[NH+](CC)CC

InChI:

InChI=1/C14H23ClN2O2/c1-4-17(5-2)7-6-8-19-14-12(15)9-11(16)10-13(14)18-3/h9-10H,4-8,16H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5882 kcal/mol

Physical Properties
Molecular Weight: 287.811 g/mol	logS: -2.6705	SlogP: 1.6244	Reactive groups: 0

Topological Properties
Globularity: 0.0424866	Sterimol/B1: 3.10862	Sterimol/B2: 3.15721	Sterimol/B3: 3.5786
Sterimol/B4: 7.32662	Sterimol/L: 15.6349

Surface and Volume Properties
Accessible surface: 566.255	Positive charged surface: 417.366	Negative charged surface: 148.889	Volume: 292.75
Hydrophobic surface: 436.848	Hydrophilic surface: 129.407

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02856464
PUBCHEM-ZINC02021176