MMsINC Database Search


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

MMsINC code: MMs00670854

Type: Neutral
Formula: C₂₂H₁₈ClN₃O₃

SMILES:

Clc1cc(C)c(OCC(=O)Nc2cc(ccc2C)-c2oc3cccnc3n2)cc1

InChI:

InChI=1/C22H18ClN3O3/c1-13-5-6-15(22-26-21-19(29-22)4-3-9-24-21)11-17(13)25-20(27)12-28-18-8-7-16(23)10-14(18)2/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)=113.473 kcal/mol

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

Topological Properties
Globularity: 0.0153267	Sterimol/B1: 2.20982	Sterimol/B2: 3.04072	Sterimol/B3: 3.2588
Sterimol/B4: 11.2816	Sterimol/L: 20.1283

Surface and Volume Properties
Accessible surface: 689.643	Positive charged surface: 390.638	Negative charged surface: 299.005	Volume: 372.125
Hydrophobic surface: 590.284	Hydrophilic surface: 99.359

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.