MMsINC Database Search


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

MMsINC code: MMs02106204

Type: Neutral
Formula: C₂₂H₁₉ClN₂O₂

SMILES:

Clc1ccc(cc1)Cn1c2c(cccc2)c(-n2cccc2)c1C(OCC)=O

InChI:

InChI=1/C22H19ClN2O2/c1-2-27-22(26)21-20(24-13-5-6-14-24)18-7-3-4-8-19(18)25(21)15-16-9-11-17(23)12-10-16/h3-14H,2,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6476 kcal/mol

Physical Properties
Molecular Weight: 378.859 g/mol	logS: -5.09393	SlogP: 5.5768	Reactive groups: 0

Topological Properties
Globularity: 0.180582	Sterimol/B1: 2.48857	Sterimol/B2: 2.509	Sterimol/B3: 6.6092
Sterimol/B4: 9.67245	Sterimol/L: 14.1551

Surface and Volume Properties
Accessible surface: 608.972	Positive charged surface: 317.729	Negative charged surface: 286.457	Volume: 360.375
Hydrophobic surface: 532.18	Hydrophilic surface: 76.792

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:

Ions/Tautomers related molecules: no related molecules available.