MMsINC Database Search


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MMsINC code: MMs01592405

Type: Neutral
Formula: C₁₉H₁₇ClN₂O₃

SMILES:

Clc1cc(cc(OC)c1O)\C=C(/C(=O)Nc1ccc(cc1)CC)\C#N

InChI:

InChI=1/C19H17ClN2O3/c1-3-12-4-6-15(7-5-12)22-19(24)14(11-21)8-13-9-16(20)18(23)17(10-13)25-2/h4-10,23H,3H2,1-2H3,(H,22,24)/b14-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.794 kcal/mol

Physical Properties
Molecular Weight: 356.809 g/mol	logS: -5.65951	SlogP: 4.16225	Reactive groups: 0

Topological Properties
Globularity: 0.0200527	Sterimol/B1: 2.13541	Sterimol/B2: 3.87138	Sterimol/B3: 4.54228
Sterimol/B4: 6.5285	Sterimol/L: 18.8262

Surface and Volume Properties
Accessible surface: 618.13	Positive charged surface: 356.764	Negative charged surface: 261.366	Volume: 330.625
Hydrophobic surface: 453.332	Hydrophilic surface: 164.798

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

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Ions/Tautomers related molecules: no related molecules available.