MMsINC Database Search


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

MMsINC code: MMs00695649

Type: Neutral
Formula: C₂₂H₁₈ClN₃O

SMILES:

Clc1ccc(cc1)-c1nc(Nc2ccc(OCC)cc2)c2c(n1)cccc2

InChI:

InChI=1/C22H18ClN3O/c1-2-27-18-13-11-17(12-14-18)24-22-19-5-3-4-6-20(19)25-21(26-22)15-7-9-16(23)10-8-15/h3-14H,2H2,1H3,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6481 kcal/mol

Physical Properties
Molecular Weight: 375.859 g/mol	logS: -7.86354	SlogP: 6.0925	Reactive groups: 0

Topological Properties
Globularity: 0.0266216	Sterimol/B1: 2.68988	Sterimol/B2: 3.45373	Sterimol/B3: 5.17896
Sterimol/B4: 8.82292	Sterimol/L: 16.9813

Surface and Volume Properties
Accessible surface: 635.907	Positive charged surface: 336.33	Negative charged surface: 289.843	Volume: 356
Hydrophobic surface: 563.583	Hydrophilic surface: 72.324

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.