MMsINC Database Search


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MMsINC code: MMs00687767

Type: Neutral
Formula: C₁₉H₂₀Cl₂N₂O₂

SMILES:

Clc1cc(cc(Cl)c1OC)C(=O)Nc1ccc(N2CCCCC2)cc1

InChI:

InChI=1/C19H20Cl2N2O2/c1-25-18-16(20)11-13(12-17(18)21)19(24)22-14-5-7-15(8-6-14)23-9-3-2-4-10-23/h5-8,11-12H,2-4,9-10H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.555 kcal/mol

Physical Properties
Molecular Weight: 379.287 g/mol	logS: -5.55539	SlogP: 5.2446	Reactive groups: 0

Topological Properties
Globularity: 0.0226215	Sterimol/B1: 2.83766	Sterimol/B2: 3.59809	Sterimol/B3: 4.25247
Sterimol/B4: 5.22537	Sterimol/L: 20.4232

Surface and Volume Properties
Accessible surface: 623.421	Positive charged surface: 364.162	Negative charged surface: 259.259	Volume: 343.375
Hydrophobic surface: 566.244	Hydrophilic surface: 57.177

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.