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MMsINC code: MMs00842117

Type: Neutral
Formula: C₂₁H₂₂N₂O

SMILES:

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

InChI:

InChI=1/C21H22N2O/c1-15(2)12-13-22-21(24)18-14-20(16-8-4-3-5-9-16)23-19-11-7-6-10-17(18)19/h3-11,14-15H,12-13H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2745 kcal/mol

Physical Properties
Molecular Weight: 318.42 g/mol	logS: -6.07415	SlogP: 4.6777	Reactive groups: 0

Topological Properties
Globularity: 0.0187258	Sterimol/B1: 2.39947	Sterimol/B2: 3.64664	Sterimol/B3: 6.57977
Sterimol/B4: 7.36328	Sterimol/L: 16.1224

Surface and Volume Properties
Accessible surface: 609.855	Positive charged surface: 364.216	Negative charged surface: 234.516	Volume: 330.125
Hydrophobic surface: 515.808	Hydrophilic surface: 94.047

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.