MMsINC Database Search


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

MMsINC code: MMs03041798

Type: Neutral
Formula: C₂₁H₂₅ClN₂O

SMILES:

Clc1cc(-c2[nH]c3c(cc(cc3)CC)c2CCCCN)c(OC)cc1

InChI:

InChI=1/C21H25ClN2O/c1-3-14-7-9-19-17(12-14)16(6-4-5-11-23)21(24-19)18-13-15(22)8-10-20(18)25-2/h7-10,12-13,24H,3-6,11,23H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6965 kcal/mol

Physical Properties
Molecular Weight: 356.897 g/mol	logS: -5.9737	SlogP: 5.34064	Reactive groups: 0

Topological Properties
Globularity: 0.18028	Sterimol/B1: 5.4418	Sterimol/B2: 5.48866	Sterimol/B3: 5.7817
Sterimol/B4: 6.97622	Sterimol/L: 15.5171

Surface and Volume Properties
Accessible surface: 660.648	Positive charged surface: 438.233	Negative charged surface: 217.276	Volume: 360.875
Hydrophobic surface: 546.061	Hydrophilic surface: 114.587

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03041799
PUBCHEM-ZINC03687039