MMsINC Database Search


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

MMsINC code: MMs00375434

Type: Tautomer
Formula: C₁₉H₂₁Cl₂N

SMILES:

Clc1cc(ccc1Cl)CN1CCC(CC1)Cc1ccccc1

InChI:

InChI=1/C19H21Cl2N/c20-18-7-6-17(13-19(18)21)14-22-10-8-16(9-11-22)12-15-4-2-1-3-5-15/h1-7,13,16H,8-12,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3379 kcal/mol

Physical Properties
Molecular Weight: 334.29 g/mol	logS: -5.49644	SlogP: 5.71447	Reactive groups: 0

Topological Properties
Globularity: 0.0913073	Sterimol/B1: 3.15273	Sterimol/B2: 3.30621	Sterimol/B3: 4.75553
Sterimol/B4: 6.88614	Sterimol/L: 15.9543

Surface and Volume Properties
Accessible surface: 582.881	Positive charged surface: 318.598	Negative charged surface: 264.283	Volume: 320.375
Hydrophobic surface: 575.971	Hydrophilic surface: 6.91

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00375433
ASINEX-ZINC04832320