MMsINC Database Search


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

MMsINC code: MMs00776119

Type: Neutral
Formula: C₂₃H₁₆ClN₃O

SMILES:

Clc1ccccc1COc1cc(ccc1)\C=C(/C#N)\c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C23H16ClN3O/c24-20-9-2-1-7-17(20)15-28-19-8-5-6-16(13-19)12-18(14-25)23-26-21-10-3-4-11-22(21)27-23/h1-13H,15H2,(H,26,27)/b18-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.096 kcal/mol

Physical Properties
Molecular Weight: 385.854 g/mol	logS: -6.82321	SlogP: 6.12588	Reactive groups: 0

Topological Properties
Globularity: 0.0126211	Sterimol/B1: 2.46765	Sterimol/B2: 2.57048	Sterimol/B3: 3.94372
Sterimol/B4: 8.98367	Sterimol/L: 20.3843

Surface and Volume Properties
Accessible surface: 652.707	Positive charged surface: 324.084	Negative charged surface: 328.623	Volume: 362.625
Hydrophobic surface: 562.753	Hydrophilic surface: 89.954

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.