MMsINC Database Search


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

MMsINC code: MMs02709514

Type: Neutral
Formula: C₁₇H₁₉ClN₂

SMILES:

Clc1ccc(\N=C\c2ccc(N(CC)CC)cc2)cc1

InChI:

InChI=1/C17H19ClN2/c1-3-20(4-2)17-11-5-14(6-12-17)13-19-16-9-7-15(18)8-10-16/h5-13H,3-4H2,1-2H3/b19-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1693 kcal/mol

Physical Properties
Molecular Weight: 286.806 g/mol	logS: -4.62574	SlogP: 4.9368	Reactive groups: 0

Topological Properties
Globularity: 0.0481306	Sterimol/B1: 2.10879	Sterimol/B2: 2.47004	Sterimol/B3: 4.40333
Sterimol/B4: 6.18737	Sterimol/L: 17.5649

Surface and Volume Properties
Accessible surface: 551.767	Positive charged surface: 317.467	Negative charged surface: 234.3	Volume: 292.625
Hydrophobic surface: 477.633	Hydrophilic surface: 74.134

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.