MMsINC Database Search


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MMsINC code: MMs02010675

Type: Neutral
Formula: C₁₉H₁₉ClN₂O₂

SMILES:

Clc1cc(C(=O)NCc2cc3cc(n(c3cc2)C)C)c(OC)cc1

InChI:

InChI=1/C19H19ClN2O2/c1-12-8-14-9-13(4-6-17(14)22(12)2)11-21-19(23)16-10-15(20)5-7-18(16)24-3/h4-10H,11H2,1-3H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0828 kcal/mol

Physical Properties
Molecular Weight: 342.826 g/mol	logS: -4.58088	SlogP: 4.70432	Reactive groups: 0

Topological Properties
Globularity: 0.0661842	Sterimol/B1: 2.78356	Sterimol/B2: 4.94208	Sterimol/B3: 5.32845
Sterimol/B4: 5.52872	Sterimol/L: 17.4394

Surface and Volume Properties
Accessible surface: 619.041	Positive charged surface: 374.225	Negative charged surface: 239.253	Volume: 326.5
Hydrophobic surface: 566.807	Hydrophilic surface: 52.234

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.