MMsINC Database Search


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MMsINC code: MMs00351592

Type: Neutral
Formula: C₁₉H₂₀N₂

SMILES:

n1cc(ccc1-c1ccc(cc1)\C=C\C#N)CCCCC

InChI:

InChI=1/C19H20N2/c1-2-3-4-6-17-10-13-19(21-15-17)18-11-8-16(9-12-18)7-5-14-20/h5,7-13,15H,2-4,6H2,1H3/b7-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8758 kcal/mol

Physical Properties
Molecular Weight: 276.383 g/mol	logS: -5.60002	SlogP: 5.01805	Reactive groups: 0

Topological Properties
Globularity: 0.0287456	Sterimol/B1: 2.43649	Sterimol/B2: 3.46714	Sterimol/B3: 4.1041
Sterimol/B4: 4.23874	Sterimol/L: 21.5285

Surface and Volume Properties
Accessible surface: 588.531	Positive charged surface: 356.934	Negative charged surface: 226.006	Volume: 300.125
Hydrophobic surface: 464.328	Hydrophilic surface: 124.203

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.