MMsINC Database Search


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MMsINC code: MMs00371314

Type: Ionized
Formula: C₂₀H₁₆ClN₂O₂-

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)/p-1/b22-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7135 kcal/mol

Physical Properties
Molecular Weight: 351.813 g/mol	logS: -5.06163	SlogP: 3.86164	Reactive groups: 0

Topological Properties
Globularity: 0.0754207	Sterimol/B1: 2.39311	Sterimol/B2: 4.21208	Sterimol/B3: 4.66589
Sterimol/B4: 7.34301	Sterimol/L: 18.2558

Surface and Volume Properties
Accessible surface: 612.476	Positive charged surface: 293.745	Negative charged surface: 318.731	Volume: 332.25
Hydrophobic surface: 505.97	Hydrophilic surface: 106.506

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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:

Parent related molecule:

MMs00371313
ASINEX-ZINC04797816