MMsINC Database Search


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MMsINC code: MMs00624204

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₂

SMILES:

Clc1cc(ccc1OCC)C(=O)Nc1ccccc1N1CCCC1

InChI:

InChI=1/C19H21ClN2O2/c1-2-24-18-10-9-14(13-15(18)20)19(23)21-16-7-3-4-8-17(16)22-11-5-6-12-22/h3-4,7-10,13H,2,5-6,11-12H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.661 kcal/mol

Physical Properties
Molecular Weight: 344.842 g/mol	logS: -4.94654	SlogP: 4.5912	Reactive groups: 0

Topological Properties
Globularity: 0.0342163	Sterimol/B1: 3.19136	Sterimol/B2: 3.61127	Sterimol/B3: 3.92779
Sterimol/B4: 6.88991	Sterimol/L: 17.4699

Surface and Volume Properties
Accessible surface: 611.464	Positive charged surface: 380.578	Negative charged surface: 230.886	Volume: 330.375
Hydrophobic surface: 542.97	Hydrophilic surface: 68.494

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.