MMsINC Database Search


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MMsINC code: MMs01831418

Type: Neutral
Formula: C₁₈H₁₆Cl₂N₂O

SMILES:

Clc1ccccc1C(=O)N(C(C#N)c1ccccc1)CCCCl

InChI:

InChI=1/C18H16Cl2N2O/c19-11-6-12-22(17(13-21)14-7-2-1-3-8-14)18(23)15-9-4-5-10-16(15)20/h1-5,7-10,17H,6,11-12H2/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=271.176 kcal/mol

Physical Properties
Molecular Weight: 347.245 g/mol	logS: -5.27163	SlogP: 4.77148	Reactive groups: 1

Topological Properties
Globularity: 0.173126	Sterimol/B1: 2.097	Sterimol/B2: 3.22932	Sterimol/B3: 4.77658
Sterimol/B4: 8.42349	Sterimol/L: 14.2014

Surface and Volume Properties
Accessible surface: 539.654	Positive charged surface: 247.183	Negative charged surface: 292.471	Volume: 310.875
Hydrophobic surface: 396.406	Hydrophilic surface: 143.248

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

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Ions/Tautomers related molecules: no related molecules available.