MMsINC Database Search


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

MMsINC code: MMs00239885

Type: Neutral
Formula: C₁₈H₂₀ClN₃O

SMILES:

Clc1cccc(Nc2ncc(cc2)C(=O)N2CCCCC2)c1C

InChI:

InChI=1/C18H20ClN3O/c1-13-15(19)6-5-7-16(13)21-17-9-8-14(12-20-17)18(23)22-10-3-2-4-11-22/h5-9,12H,2-4,10-11H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.3593 kcal/mol

Physical Properties
Molecular Weight: 329.831 g/mol	logS: -3.74737	SlogP: 4.41312	Reactive groups: 0

Topological Properties
Globularity: 0.0533704	Sterimol/B1: 2.26863	Sterimol/B2: 3.55886	Sterimol/B3: 4.18361
Sterimol/B4: 6.50391	Sterimol/L: 17.9339

Surface and Volume Properties
Accessible surface: 571.217	Positive charged surface: 361.125	Negative charged surface: 210.092	Volume: 311.75
Hydrophobic surface: 517.165	Hydrophilic surface: 54.052

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.