MMsINC Database Search


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

MMsINC code: MMs03954479

Type: Neutral
Formula: C₂₃H₁₆ClN₃O

SMILES:

Clc1cc2C=C(/C(/Oc2cc1)=N/c1ccccc1C)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C23H16ClN3O/c1-14-6-2-3-7-18(14)27-23-17(13-15-12-16(24)10-11-21(15)28-23)22-25-19-8-4-5-9-20(19)26-22/h2-13H,1H3,(H,25,26)/b27-23-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9743 kcal/mol

Physical Properties
Molecular Weight: 385.854 g/mol	logS: -7.6134	SlogP: 6.18792	Reactive groups: 0

Topological Properties
Globularity: 0.0942454	Sterimol/B1: 2.06504	Sterimol/B2: 3.33204	Sterimol/B3: 6.40977
Sterimol/B4: 10.6828	Sterimol/L: 15.4463

Surface and Volume Properties
Accessible surface: 653.547	Positive charged surface: 339.688	Negative charged surface: 313.858	Volume: 355.75
Hydrophobic surface: 621.43	Hydrophilic surface: 32.117

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.