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MMsINC code: MMs00584142

Type: Neutral
Formula: C₂₂H₂₂N₂O

SMILES:

O=C(Nc1ccc(N2CCCCC2)cc1)c1cc2c(cc1)cccc2

InChI:

InChI=1/C22H22N2O/c25-22(19-9-8-17-6-2-3-7-18(17)16-19)23-20-10-12-21(13-11-20)24-14-4-1-5-15-24/h2-3,6-13,16H,1,4-5,14-15H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.245 kcal/mol

Physical Properties
Molecular Weight: 330.431 g/mol	logS: -5.91431	SlogP: 5.0824	Reactive groups: 0

Topological Properties
Globularity: 0.0188501	Sterimol/B1: 3.22111	Sterimol/B2: 3.3018	Sterimol/B3: 4.04366
Sterimol/B4: 4.09983	Sterimol/L: 20.6577

Surface and Volume Properties
Accessible surface: 605.108	Positive charged surface: 374.724	Negative charged surface: 218.902	Volume: 335.75
Hydrophobic surface: 558.174	Hydrophilic surface: 46.934

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.