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MMsINC code: MMs00120036

Type: Neutral
Formula: C₂₂H₂₄N₂O

SMILES:

O=C(Nc1c2c(nc(CCC)c1CC)cccc2)Cc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.212 kcal/mol

Physical Properties
Molecular Weight: 332.447 g/mol	logS: -5.71095	SlogP: 4.93081	Reactive groups: 0

Topological Properties
Globularity: 0.0813671	Sterimol/B1: 2.16583	Sterimol/B2: 3.52715	Sterimol/B3: 3.63274
Sterimol/B4: 10.6308	Sterimol/L: 14.7329

Surface and Volume Properties
Accessible surface: 600.598	Positive charged surface: 374.353	Negative charged surface: 221.082	Volume: 348.375
Hydrophobic surface: 524.257	Hydrophilic surface: 76.341

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.