MMsINC Database Search


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

MMsINC code: MMs02947499

Type: Neutral
Formula: C₁₈H₁₉ClN₂O

SMILES:

Clc1ccc(OCCCn2c3c(nc2)cccc3)c(C)c1C

InChI:

InChI=1/C18H19ClN2O/c1-13-14(2)18(9-8-15(13)19)22-11-5-10-21-12-20-16-6-3-4-7-17(16)21/h3-4,6-9,12H,5,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8618 kcal/mol

Physical Properties
Molecular Weight: 314.816 g/mol	logS: -4.80031	SlogP: 5.04204	Reactive groups: 0

Topological Properties
Globularity: 0.0689268	Sterimol/B1: 2.24678	Sterimol/B2: 3.13833	Sterimol/B3: 5.10039
Sterimol/B4: 6.12376	Sterimol/L: 17.6707

Surface and Volume Properties
Accessible surface: 581.312	Positive charged surface: 345.495	Negative charged surface: 235.817	Volume: 308.25
Hydrophobic surface: 550.811	Hydrophilic surface: 30.501

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.