MMsINC Database Search


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

MMsINC code: MMs00941802

Type: Neutral
Formula: C₁₉H₂₀ClN₃O

SMILES:

Clc1cc(ccc1)CNc1ncc(n1C)-c1ccc(OCC)cc1

InChI:

InChI=1/C19H20ClN3O/c1-3-24-17-9-7-15(8-10-17)18-13-22-19(23(18)2)21-12-14-5-4-6-16(20)11-14/h4-11,13H,3,12H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4797 kcal/mol

Physical Properties
Molecular Weight: 341.842 g/mol	logS: -5.55627	SlogP: 5.3769	Reactive groups: 0

Topological Properties
Globularity: 0.0297651	Sterimol/B1: 3.50297	Sterimol/B2: 3.85953	Sterimol/B3: 4.70674
Sterimol/B4: 4.7697	Sterimol/L: 20.7541

Surface and Volume Properties
Accessible surface: 636.617	Positive charged surface: 392.364	Negative charged surface: 244.252	Volume: 333
Hydrophobic surface: 561.557	Hydrophilic surface: 75.06

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.