MMsINC Database Search


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

MMsINC code: MMs01000349

Type: Neutral
Formula: C₂₃H₁₈Cl₂N₂O

SMILES:

Clc1ccc(cc1)C1N(c2c(N=C(C1)c1ccc(Cl)cc1)cccc2)C(=O)C

InChI:

InChI=1/C23H18Cl2N2O/c1-15(28)27-22-5-3-2-4-20(22)26-21(16-6-10-18(24)11-7-16)14-23(27)17-8-12-19(25)13-9-17/h2-13,23H,14H2,1H3/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.591 kcal/mol

Physical Properties
Molecular Weight: 409.316 g/mol	logS: -6.97912	SlogP: 6.7076	Reactive groups: 0

Topological Properties
Globularity: 0.370887	Sterimol/B1: 1.969	Sterimol/B2: 2.41119	Sterimol/B3: 8.31183
Sterimol/B4: 8.91398	Sterimol/L: 15.036

Surface and Volume Properties
Accessible surface: 607.619	Positive charged surface: 270.262	Negative charged surface: 337.357	Volume: 369.25
Hydrophobic surface: 575.544	Hydrophilic surface: 32.075

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.