MMsINC Database Search


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MMsINC code: MMs01592565

Type: Neutral
Formula: C₂₂H₁₉ClN₂O₂

SMILES:

Clc1cc(ccc1)\C=C\1/c2nc3c(cccc3)c(c2CN(C/1)CC)C(O)=O

InChI:

InChI=1/C22H19ClN2O2/c1-2-25-12-15(10-14-6-5-7-16(23)11-14)21-18(13-25)20(22(26)27)17-8-3-4-9-19(17)24-21/h3-11H,2,12-13H2,1H3,(H,26,27)/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2942 kcal/mol

Physical Properties
Molecular Weight: 378.859 g/mol	logS: -5.4344	SlogP: 5.2289	Reactive groups: 0

Topological Properties
Globularity: 0.0543497	Sterimol/B1: 2.44529	Sterimol/B2: 2.52785	Sterimol/B3: 5.41272
Sterimol/B4: 8.30654	Sterimol/L: 16.2772

Surface and Volume Properties
Accessible surface: 612.883	Positive charged surface: 316.552	Negative charged surface: 291.142	Volume: 353.875
Hydrophobic surface: 487.501	Hydrophilic surface: 125.382

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.