MMsINC Database Search


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MMsINC code: MMs01368808

Type: Neutral
Formula: C₁₈H₂₁ClN₂O₂

SMILES:

Clc1ccccc1OCC(=O)Nc1ccc(N(CC)CC)cc1

InChI:

InChI=1/C18H21ClN2O2/c1-3-21(4-2)15-11-9-14(10-12-15)20-18(22)13-23-17-8-6-5-7-16(17)19/h5-12H,3-4,13H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.871 kcal/mol

Physical Properties
Molecular Weight: 332.831 g/mol	logS: -4.74781	SlogP: 4.2037	Reactive groups: 0

Topological Properties
Globularity: 0.0176385	Sterimol/B1: 2.36183	Sterimol/B2: 2.46956	Sterimol/B3: 3.37137
Sterimol/B4: 6.79829	Sterimol/L: 18.9656

Surface and Volume Properties
Accessible surface: 610.841	Positive charged surface: 360.995	Negative charged surface: 249.846	Volume: 324.75
Hydrophobic surface: 500.371	Hydrophilic surface: 110.47

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.