MMsINC Database Search


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

MMsINC code: MMs03058344

Type: Neutral
Formula: C₁₈H₂₀ClFN₂O

SMILES:

Clc1cc(C(N2CCNCC2)c2ccccc2F)c(OC)cc1

InChI:

InChI=1/C18H20ClFN2O/c1-23-17-7-6-13(19)12-15(17)18(22-10-8-21-9-11-22)14-4-2-3-5-16(14)20/h2-7,12,18,21H,8-11H2,1H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.303 kcal/mol

Physical Properties
Molecular Weight: 334.822 g/mol	logS: -4.01966	SlogP: 3.5778	Reactive groups: 0

Topological Properties
Globularity: 0.283001	Sterimol/B1: 2.40884	Sterimol/B2: 4.52771	Sterimol/B3: 7.13699
Sterimol/B4: 7.44085	Sterimol/L: 12.3019

Surface and Volume Properties
Accessible surface: 548.332	Positive charged surface: 363.371	Negative charged surface: 184.96	Volume: 310.125
Hydrophobic surface: 515.621	Hydrophilic surface: 32.711

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

MMs03058345
PUBCHEM-ZINC03726218