MMsINC Database Search


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

MMsINC code: MMs00467583

Type: Neutral
Formula: C₁₇H₂₅ClNO+

SMILES:

Clc1ccc(cc1)C[N+]12C(CCCC1)C(CCC2)CO

InChI:

InChI=1/C17H25ClNO/c18-16-8-6-14(7-9-16)12-19-10-2-1-5-17(19)15(13-20)4-3-11-19/h6-9,15,17,20H,1-5,10-13H2/q+1/t15-,17+,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=182.574 kcal/mol

Physical Properties
Molecular Weight: 294.846 g/mol	logS: -3.04056	SlogP: 3.878	Reactive groups: 0

Topological Properties
Globularity: 0.267897	Sterimol/B1: 3.82094	Sterimol/B2: 4.44885	Sterimol/B3: 4.74814
Sterimol/B4: 5.31326	Sterimol/L: 13.2767

Surface and Volume Properties
Accessible surface: 482.519	Positive charged surface: 315.852	Negative charged surface: 166.667	Volume: 286.625
Hydrophobic surface: 416.947	Hydrophilic surface: 65.572

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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.