MMsINC Database Search


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MMsINC code: MMs00085093

Type: Neutral
Formula: C₁₈H₁₉ClN₂O

SMILES:

Clc1ccccc1NC(=O)CCN1CCc2c(C1)cccc2

InChI:

InChI=1/C18H19ClN2O/c19-16-7-3-4-8-17(16)20-18(22)10-12-21-11-9-14-5-1-2-6-15(14)13-21/h1-8H,9-13H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.479 kcal/mol

Physical Properties
Molecular Weight: 314.816 g/mol	logS: -4.05284	SlogP: 3.99327	Reactive groups: 0

Topological Properties
Globularity: 0.0441799	Sterimol/B1: 3.37194	Sterimol/B2: 3.48876	Sterimol/B3: 4.29485
Sterimol/B4: 5.30428	Sterimol/L: 18.4342

Surface and Volume Properties
Accessible surface: 573.153	Positive charged surface: 336.972	Negative charged surface: 236.181	Volume: 304.125
Hydrophobic surface: 533.709	Hydrophilic surface: 39.444

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

MMs00085094
ASINEX-ZINC00176533