MMsINC Database Search


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MMsINC code: MMs02857084

Type: Neutral
Formula: C₁₉H₂₀ClNO

SMILES:

ClCCCCCCOc1ccc(cc1)-c1ccc(cc1)C#N

InChI:

InChI=1/C19H20ClNO/c20-13-3-1-2-4-14-22-19-11-9-18(10-12-19)17-7-5-16(15-21)6-8-17/h5-12H,1-4,13-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5789 kcal/mol

Physical Properties
Molecular Weight: 313.828 g/mol	logS: -5.78493	SlogP: 5.40328	Reactive groups: 1

Topological Properties
Globularity: 0.00800949	Sterimol/B1: 2.37507	Sterimol/B2: 2.37553	Sterimol/B3: 2.52351
Sterimol/B4: 6.23434	Sterimol/L: 23.0134

Surface and Volume Properties
Accessible surface: 616.79	Positive charged surface: 335.302	Negative charged surface: 270.417	Volume: 317.375
Hydrophobic surface: 460.09	Hydrophilic surface: 156.7

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.