MMsINC Database Search


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

MMsINC code: MMs00691271

Type: Ionized
Formula: C₁₈H₂₀ClN₂O₂+

SMILES:

Clc1ccccc1N1CC[NH+](CC1)Cc1cc2OCOc2cc1

InChI:

InChI=1/C18H19ClN2O2/c19-15-3-1-2-4-16(15)21-9-7-20(8-10-21)12-14-5-6-17-18(11-14)23-13-22-17/h1-6,11H,7-10,12-13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.781 kcal/mol

Physical Properties
Molecular Weight: 331.823 g/mol	logS: -3.79192	SlogP: 2.2402	Reactive groups: 0

Topological Properties
Globularity: 0.0956531	Sterimol/B1: 2.75976	Sterimol/B2: 3.28756	Sterimol/B3: 4.93692
Sterimol/B4: 5.61362	Sterimol/L: 17.688

Surface and Volume Properties
Accessible surface: 558.696	Positive charged surface: 372.966	Negative charged surface: 185.73	Volume: 316.5
Hydrophobic surface: 476.587	Hydrophilic surface: 82.109

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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:

Parent related molecule:

MMs00691270
CHEMBRIDGE-ZINC01227532