MMsINC Database Search


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MMsINC code: MMs00622564

Type: Neutral
Formula: C₁₅H₁₆Cl₂N₂O₂

SMILES:

Clc1cc(Cl)ccc1\C=C\C(=O)N1CCC(CC1)C(=O)N

InChI:

InChI=1/C15H16Cl2N2O2/c16-12-3-1-10(13(17)9-12)2-4-14(20)19-7-5-11(6-8-19)15(18)21/h1-4,9,11H,5-8H2,(H2,18,21)/b4-2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4196 kcal/mol

Physical Properties
Molecular Weight: 327.211 g/mol	logS: -3.98684	SlogP: 2.7305	Reactive groups: 0

Topological Properties
Globularity: 0.0321372	Sterimol/B1: 2.54225	Sterimol/B2: 3.16524	Sterimol/B3: 3.39899
Sterimol/B4: 6.45583	Sterimol/L: 16.6106

Surface and Volume Properties
Accessible surface: 541.583	Positive charged surface: 270.86	Negative charged surface: 270.722	Volume: 287.25
Hydrophobic surface: 410.42	Hydrophilic surface: 131.163

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.