MMsINC Database Search


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

MMsINC code: MMs01900136

Type: Neutral
Formula: C₂₀H₁₇ClN₂O₃

SMILES:

Clc1ccc(N2N=C(C)\C(=C\c3ccc(cc3)CC)\C2=O)cc1C(O)=O

InChI:

InChI=1/C20H17ClN2O3/c1-3-13-4-6-14(7-5-13)10-16-12(2)22-23(19(16)24)15-8-9-18(21)17(11-15)20(25)26/h4-11H,3H2,1-2H3,(H,25,26)/b16-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.781 kcal/mol

Physical Properties
Molecular Weight: 368.82 g/mol	logS: -6.15136	SlogP: 4.40667	Reactive groups: 0

Topological Properties
Globularity: 0.026338	Sterimol/B1: 2.46191	Sterimol/B2: 3.91106	Sterimol/B3: 4.52111
Sterimol/B4: 7.60186	Sterimol/L: 17.9962

Surface and Volume Properties
Accessible surface: 620.899	Positive charged surface: 345.507	Negative charged surface: 275.392	Volume: 337.625
Hydrophobic surface: 477.156	Hydrophilic surface: 143.743

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

MMs01900137
IBS-ZINC04837034