MMsINC Database Search


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

MMsINC code: MMs02569095

Type: Neutral
Formula: C₂₂H₁₆ClNO

SMILES:

Clc1ccc(cc1)C=1Oc2c(cccc2)/C(=N/Cc2ccccc2)/C=1

InChI:

InChI=1/C22H16ClNO/c23-18-12-10-17(11-13-18)22-14-20(19-8-4-5-9-21(19)25-22)24-15-16-6-2-1-3-7-16/h1-14H,15H2/b24-20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.356 kcal/mol

Physical Properties
Molecular Weight: 345.829 g/mol	logS: -7.14545	SlogP: 6.0292	Reactive groups: 0

Topological Properties
Globularity: 0.0763697	Sterimol/B1: 2.44945	Sterimol/B2: 4.85597	Sterimol/B3: 5.18521
Sterimol/B4: 9.10372	Sterimol/L: 15.3532

Surface and Volume Properties
Accessible surface: 614.157	Positive charged surface: 302.385	Negative charged surface: 311.772	Volume: 333.25
Hydrophobic surface: 593.092	Hydrophilic surface: 21.065

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

MMs02569096
OTAVA-ZINC01932975