MMsINC Database Search


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

MMsINC code: MMs00715548

Type: Neutral
Formula: C₂₂H₁₄Cl₂N₂O

SMILES:

Clc1cc(Cl)ccc1\C=C\C=N\c1cc(ccc1)-c1oc2c(n1)cccc2

InChI:

InChI=1/C22H14Cl2N2O/c23-17-11-10-15(19(24)14-17)6-4-12-25-18-7-3-5-16(13-18)22-26-20-8-1-2-9-21(20)27-22/h1-14H/b6-4+,25-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6609 kcal/mol

Physical Properties
Molecular Weight: 393.273 g/mol	logS: -8.59969	SlogP: 7.2173	Reactive groups: 0

Topological Properties
Globularity: 0.0153545	Sterimol/B1: 3.31204	Sterimol/B2: 3.65559	Sterimol/B3: 3.67507
Sterimol/B4: 6.99734	Sterimol/L: 22.1396

Surface and Volume Properties
Accessible surface: 668.538	Positive charged surface: 292.277	Negative charged surface: 376.262	Volume: 356
Hydrophobic surface: 606.019	Hydrophilic surface: 62.519

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.