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MMsINC code: MMs03702212

Type: Neutral
Formula: C₂₂H₂₂N₂O

SMILES:

O=C(Nc1cc(nc2c1cccc2)C)C1(CCCC1)c1ccccc1

InChI:

InChI=1/C22H22N2O/c1-16-15-20(18-11-5-6-12-19(18)23-16)24-21(25)22(13-7-8-14-22)17-9-3-2-4-10-17/h2-6,9-12,15H,7-8,13-14H2,1H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.512 kcal/mol

Physical Properties
Molecular Weight: 330.431 g/mol	logS: -5.65021	SlogP: 4.99372	Reactive groups: 0

Topological Properties
Globularity: 0.168631	Sterimol/B1: 2.28378	Sterimol/B2: 2.55929	Sterimol/B3: 5.96044
Sterimol/B4: 8.55735	Sterimol/L: 14.1043

Surface and Volume Properties
Accessible surface: 580.694	Positive charged surface: 348.305	Negative charged surface: 227.492	Volume: 335.875
Hydrophobic surface: 550.818	Hydrophilic surface: 29.876

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.