MMsINC Database Search


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

MMsINC code: MMs01380298

Type: Neutral
Formula: C₂₀H₁₈ClN₃O₃

SMILES:

Clc1ccccc1C(=O)Nc1cc(ccc1)\C=C(/C(=O)NCCOC)\C#N

InChI:

InChI=1/C20H18ClN3O3/c1-27-10-9-23-19(25)15(13-22)11-14-5-4-6-16(12-14)24-20(26)17-7-2-3-8-18(17)21/h2-8,11-12H,9-10H2,1H3,(H,23,25)(H,24,26)/b15-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.532 kcal/mol

Physical Properties
Molecular Weight: 383.835 g/mol	logS: -5.27071	SlogP: 3.26188	Reactive groups: 0

Topological Properties
Globularity: 0.0357576	Sterimol/B1: 2.43793	Sterimol/B2: 4.15547	Sterimol/B3: 5.7012
Sterimol/B4: 6.8477	Sterimol/L: 20.8018

Surface and Volume Properties
Accessible surface: 673.969	Positive charged surface: 396.57	Negative charged surface: 277.4	Volume: 354.25
Hydrophobic surface: 540.46	Hydrophilic surface: 133.509

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.