MMsINC Database Search


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

MMsINC code: MMs00386662

Type: Neutral
Formula: C₂₀H₁₇ClN₂O₂

SMILES:

Clc1ccc(-n2c(C)c(cc2C)\C=N/c2cc(ccc2)C(O)=O)cc1

InChI:

InChI=1/C20H17ClN2O2/c1-13-10-16(12-22-18-5-3-4-15(11-18)20(24)25)14(2)23(13)19-8-6-17(21)7-9-19/h3-12H,1-2H3,(H,24,25)/b22-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.074 kcal/mol

Physical Properties
Molecular Weight: 352.821 g/mol	logS: -4.80118	SlogP: 5.19634	Reactive groups: 0

Topological Properties
Globularity: 0.111842	Sterimol/B1: 1.969	Sterimol/B2: 3.82582	Sterimol/B3: 4.60063
Sterimol/B4: 7.35194	Sterimol/L: 16.7087

Surface and Volume Properties
Accessible surface: 583.517	Positive charged surface: 310.127	Negative charged surface: 273.391	Volume: 331
Hydrophobic surface: 447.325	Hydrophilic surface: 136.192

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00386663
ASINEX-ZINC04859424