MMsINC Database Search


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MMsINC code: MMs01347488

Type: Neutral
Formula: C₁₈H₁₄Cl₂N₂O

SMILES:

Clc1cc(Cl)ccc1CCNC(=O)\C(=C\c1ccccc1)\C#N

InChI:

InChI=1/C18H14Cl2N2O/c19-16-7-6-14(17(20)11-16)8-9-22-18(23)15(12-21)10-13-4-2-1-3-5-13/h1-7,10-11H,8-9H2,(H,22,23)/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.538 kcal/mol

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

Topological Properties
Globularity: 0.0301527	Sterimol/B1: 3.27998	Sterimol/B2: 3.46527	Sterimol/B3: 4.1485
Sterimol/B4: 4.32281	Sterimol/L: 19.995

Surface and Volume Properties
Accessible surface: 594.535	Positive charged surface: 257.609	Negative charged surface: 336.926	Volume: 314.875
Hydrophobic surface: 495.853	Hydrophilic surface: 98.682

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.