MMsINC Database Search


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MMsINC code: MMs00158967

Type: Tautomer
Formula: C₂₀H₁₉ClN₂O₃

SMILES:

Clc1ccc(cc1)C(=O)C=1C(N(CC(C)C)C(=O)C=1O)c1cccnc1

InChI:

InChI=1/C20H19ClN2O3/c1-12(2)11-23-17(14-4-3-9-22-10-14)16(19(25)20(23)26)18(24)13-5-7-15(21)8-6-13/h3-10,12,17,25H,11H2,1-2H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7427 kcal/mol

Physical Properties
Molecular Weight: 370.836 g/mol	logS: -4.0695	SlogP: 4.0648	Reactive groups: 1

Topological Properties
Globularity: 0.309496	Sterimol/B1: 3.15689	Sterimol/B2: 3.48093	Sterimol/B3: 6.70667
Sterimol/B4: 8.47076	Sterimol/L: 14.4051

Surface and Volume Properties
Accessible surface: 595.148	Positive charged surface: 323.519	Negative charged surface: 271.629	Volume: 342.25
Hydrophobic surface: 438.826	Hydrophilic surface: 156.322

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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:

Parent related molecule:

MMs00158966
ASINEX-ZINC00779035