MMsINC Database Search


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

MMsINC code: MMs00626847

Type: Neutral
Formula: C₁₆H₁₈ClNO

SMILES:

Clc1cc(NCc2ccccc2OCC)c(cc1)C

InChI:

InChI=1/C16H18ClNO/c1-3-19-16-7-5-4-6-13(16)11-18-15-10-14(17)9-8-12(15)2/h4-10,18H,3,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0409 kcal/mol

Physical Properties
Molecular Weight: 275.779 g/mol	logS: -4.22159	SlogP: 4.92562	Reactive groups: 0

Topological Properties
Globularity: 0.187366	Sterimol/B1: 2.28066	Sterimol/B2: 4.83203	Sterimol/B3: 4.83975
Sterimol/B4: 8.77627	Sterimol/L: 13.8624

Surface and Volume Properties
Accessible surface: 534.418	Positive charged surface: 301.798	Negative charged surface: 232.62	Volume: 277.25
Hydrophobic surface: 502.224	Hydrophilic surface: 32.194

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
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: no related molecules available.