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MMsINC code: MMs00371313

Type: Neutral
Formula: C₂₀H₁₇ClN₂O₂

SMILES:

Clc1ccc(\N=C\c2cc(n(c2C)-c2ccccc2)C)cc1C(O)=O

InChI:

InChI=1/C20H17ClN2O2/c1-13-10-15(14(2)23(13)17-6-4-3-5-7-17)12-22-16-8-9-19(21)18(11-16)20(24)25/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)=92.3605 kcal/mol

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

Topological Properties
Globularity: 0.0460611	Sterimol/B1: 2.25419	Sterimol/B2: 2.29784	Sterimol/B3: 4.54094
Sterimol/B4: 7.33537	Sterimol/L: 17.753

Surface and Volume Properties
Accessible surface: 608.505	Positive charged surface: 329.574	Negative charged surface: 278.931	Volume: 333.75
Hydrophobic surface: 498.641	Hydrophilic surface: 109.864

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

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Ions/Tautomers related molecules

MMs00371314
ASINEX-ZINC04797816