MMsINC Database Search


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

MMsINC code: MMs00750048

Type: Neutral
Formula: C₂₄H₁₈Cl₂N₂O

SMILES:

Clc1cc(Cl)ccc1\C=C\C=N\c1cc(ccc1C)-c1oc2c(n1)cc(cc2)C

InChI:

InChI=1/C24H18Cl2N2O/c1-15-5-10-23-22(12-15)28-24(29-23)18-7-6-16(2)21(13-18)27-11-3-4-17-8-9-19(25)14-20(17)26/h3-14H,1-2H3/b4-3+,27-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0369 kcal/mol

Physical Properties
Molecular Weight: 421.327 g/mol	logS: -9.23408	SlogP: 7.83414	Reactive groups: 0

Topological Properties
Globularity: 0.0186325	Sterimol/B1: 3.209	Sterimol/B2: 3.25085	Sterimol/B3: 4.17146
Sterimol/B4: 9.05967	Sterimol/L: 21.8493

Surface and Volume Properties
Accessible surface: 726.419	Positive charged surface: 348.827	Negative charged surface: 377.592	Volume: 393.5
Hydrophobic surface: 670.953	Hydrophilic surface: 55.466

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.