MMsINC Database Search


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

MMsINC code: MMs00875625

Type: Neutral
Formula: C₂₂H₁₈ClN₃O₃

SMILES:

Clc1ccc(OCC(=O)Nc2cccc(-c3oc4cccnc4n3)c2C)cc1C

InChI:

InChI=1/C22H18ClN3O3/c1-13-11-15(8-9-17(13)23)28-12-20(27)25-18-6-3-5-16(14(18)2)22-26-21-19(29-22)7-4-10-24-21/h3-11H,12H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.655 kcal/mol

Physical Properties
Molecular Weight: 407.857 g/mol	logS: -8.25407	SlogP: 5.17754	Reactive groups: 0

Topological Properties
Globularity: 0.0164715	Sterimol/B1: 2.66039	Sterimol/B2: 3.66389	Sterimol/B3: 4.80274
Sterimol/B4: 5.30662	Sterimol/L: 22.3342

Surface and Volume Properties
Accessible surface: 680.625	Positive charged surface: 382.591	Negative charged surface: 298.034	Volume: 371
Hydrophobic surface: 582.703	Hydrophilic surface: 97.922

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.