MMsINC Database Search


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

MMsINC code: MMs01527112

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₂

SMILES:

ClCC(=O)N1N=C(CC1c1ccc(OC)cc1)c1ccccc1

InChI:

InChI=1/C18H17ClN2O2/c1-23-15-9-7-14(8-10-15)17-11-16(13-5-3-2-4-6-13)20-21(17)18(22)12-19/h2-10,17H,11-12H2,1H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5876 kcal/mol

Physical Properties
Molecular Weight: 328.799 g/mol	logS: -4.57738	SlogP: 3.7072	Reactive groups: 1

Topological Properties
Globularity: 0.157816	Sterimol/B1: 1.969	Sterimol/B2: 3.05699	Sterimol/B3: 6.22534
Sterimol/B4: 8.97013	Sterimol/L: 15.6949

Surface and Volume Properties
Accessible surface: 582.112	Positive charged surface: 339.989	Negative charged surface: 242.123	Volume: 308.875
Hydrophobic surface: 466.845	Hydrophilic surface: 115.267

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.