MMsINC Database Search


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MMsINC code: MMs01404356

Type: Neutral
Formula: C₁₈H₁₄Cl₂N₂O

SMILES:

Clc1cccc(Cl)c1\C=C(/C(=O)NCCc1ccccc1)\C#N

InChI:

InChI=1/C18H14Cl2N2O/c19-16-7-4-8-17(20)15(16)11-14(12-21)18(23)22-10-9-13-5-2-1-3-6-13/h1-8,11H,9-10H2,(H,22,23)/b14-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3605 kcal/mol

Physical Properties
Molecular Weight: 345.229 g/mol	logS: -5.72174	SlogP: 4.25925	Reactive groups: 0

Topological Properties
Globularity: 0.0339325	Sterimol/B1: 2.83464	Sterimol/B2: 4.05763	Sterimol/B3: 4.64631
Sterimol/B4: 4.7492	Sterimol/L: 18.8343

Surface and Volume Properties
Accessible surface: 588.761	Positive charged surface: 269.873	Negative charged surface: 318.888	Volume: 312.25
Hydrophobic surface: 497.556	Hydrophilic surface: 91.205

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.