MMsINC Database Search


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MMsINC code: MMs00666734

Type: Neutral
Formula: C₁₉H₂₀Cl₂N₂O₂

SMILES:

Clc1cc(Cl)ccc1OCC(=O)Nc1ccccc1N1CCCCC1

InChI:

InChI=1/C19H20Cl2N2O2/c20-14-8-9-18(15(21)12-14)25-13-19(24)22-16-6-2-3-7-17(16)23-10-4-1-5-11-23/h2-3,6-9,12H,1,4-5,10-11,13H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.487 kcal/mol

Physical Properties
Molecular Weight: 379.287 g/mol	logS: -5.58183	SlogP: 5.0012	Reactive groups: 0

Topological Properties
Globularity: 0.0492929	Sterimol/B1: 2.55108	Sterimol/B2: 3.29594	Sterimol/B3: 4.10071
Sterimol/B4: 9.11608	Sterimol/L: 17.3136

Surface and Volume Properties
Accessible surface: 638.366	Positive charged surface: 350.647	Negative charged surface: 287.718	Volume: 343.5
Hydrophobic surface: 591.744	Hydrophilic surface: 46.622

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.