MMsINC Database Search


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

MMsINC code: MMs02310457

Type: Neutral
Formula: C₁₇H₂₂ClN₂O+

SMILES:

Clc1ccc(cc1)C(OCC[N+](C)(C)C)c1ncccc1

InChI:

InChI=1/C17H22ClN2O/c1-20(2,3)12-13-21-17(16-6-4-5-11-19-16)14-7-9-15(18)10-8-14/h4-11,17H,12-13H2,1-3H3/q+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.914 kcal/mol

Physical Properties
Molecular Weight: 305.829 g/mol	logS: -2.66556	SlogP: 3.6427	Reactive groups: 0

Topological Properties
Globularity: 0.161249	Sterimol/B1: 2.40368	Sterimol/B2: 5.25492	Sterimol/B3: 6.11158
Sterimol/B4: 6.72317	Sterimol/L: 13.1503

Surface and Volume Properties
Accessible surface: 556.119	Positive charged surface: 383.916	Negative charged surface: 172.203	Volume: 308
Hydrophobic surface: 500.854	Hydrophilic surface: 55.265

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

Ions/Tautomers related molecules: no related molecules available.