MMsINC Database Search


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MMsINC code: MMs00136657

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₂

SMILES:

Clc1ccc(cc1)CC(=O)Nc1ccccc1N1CCOCC1

InChI:

InChI=1/C18H19ClN2O2/c19-15-7-5-14(6-8-15)13-18(22)20-16-3-1-2-4-17(16)21-9-11-23-12-10-21/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)=147.823 kcal/mol

Physical Properties
Molecular Weight: 330.815 g/mol	logS: -4.36952	SlogP: 3.35777	Reactive groups: 0

Topological Properties
Globularity: 0.0974033	Sterimol/B1: 2.48756	Sterimol/B2: 3.51474	Sterimol/B3: 3.91077
Sterimol/B4: 7.95037	Sterimol/L: 16.4857

Surface and Volume Properties
Accessible surface: 576.602	Positive charged surface: 362.917	Negative charged surface: 213.685	Volume: 312.625
Hydrophobic surface: 526.388	Hydrophilic surface: 50.214

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.