MMsINC Database Search


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

MMsINC code: MMs02150365

Type: Neutral
Formula: C₂₂H₁₈Cl₂N₂O

SMILES:

Clc1cc(ccc1Cl)COC=1c2nc(cn2C=CC=1)-c1ccc(cc1C)C

InChI:

InChI=1/C22H18Cl2N2O/c1-14-5-7-17(15(2)10-14)20-12-26-9-3-4-21(22(26)25-20)27-13-16-6-8-18(23)19(24)11-16/h3-12H,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9587 kcal/mol

Physical Properties
Molecular Weight: 397.305 g/mol	logS: -7.28163	SlogP: 6.78214	Reactive groups: 0

Topological Properties
Globularity: 0.0702515	Sterimol/B1: 4.26308	Sterimol/B2: 4.40925	Sterimol/B3: 4.66714
Sterimol/B4: 8.78226	Sterimol/L: 17.3541

Surface and Volume Properties
Accessible surface: 673.08	Positive charged surface: 326.042	Negative charged surface: 347.037	Volume: 366.875
Hydrophobic surface: 644.457	Hydrophilic surface: 28.623

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.