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MMsINC code: MMs02871308

Type: Neutral
Formula: C₂₂H₂₄N₂O

SMILES:

O=C(NCCCCCC)c1cc(nc2c1cccc2)-c1ccccc1

InChI:

InChI=1/C22H24N2O/c1-2-3-4-10-15-23-22(25)19-16-21(17-11-6-5-7-12-17)24-20-14-9-8-13-18(19)20/h5-9,11-14,16H,2-4,10,15H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3795 kcal/mol

Physical Properties
Molecular Weight: 332.447 g/mol	logS: -6.58937	SlogP: 5.2119	Reactive groups: 0

Topological Properties
Globularity: 0.00960431	Sterimol/B1: 2.42581	Sterimol/B2: 2.62399	Sterimol/B3: 6.24482
Sterimol/B4: 7.95074	Sterimol/L: 18.1598

Surface and Volume Properties
Accessible surface: 650.106	Positive charged surface: 410.932	Negative charged surface: 228.061	Volume: 352.125
Hydrophobic surface: 572.148	Hydrophilic surface: 77.958

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.