MMsINC Database Search


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

MMsINC code: MMs01282942

Type: Neutral
Formula: C₂₃H₂₁ClN₂O₂

SMILES:

Clc1ccccc1C(=O)NCCC(=O)Nc1ccccc1Cc1ccccc1

InChI:

InChI=1/C23H21ClN2O2/c24-20-12-6-5-11-19(20)23(28)25-15-14-22(27)26-21-13-7-4-10-18(21)16-17-8-2-1-3-9-17/h1-13H,14-16H2,(H,25,28)(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.091 kcal/mol

Physical Properties
Molecular Weight: 392.886 g/mol	logS: -5.94658	SlogP: 4.68937	Reactive groups: 0

Topological Properties
Globularity: 0.0537586	Sterimol/B1: 2.27435	Sterimol/B2: 3.01022	Sterimol/B3: 5.06897
Sterimol/B4: 9.35822	Sterimol/L: 18.1241

Surface and Volume Properties
Accessible surface: 666.866	Positive charged surface: 360.66	Negative charged surface: 306.206	Volume: 374.875
Hydrophobic surface: 608.316	Hydrophilic surface: 58.55

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.