MMsINC Database Search


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MMsINC code: MMs01210164

Type: Neutral
Formula: C₂₂H₂₄N₂O

SMILES:

O=C(Nc1cc(ccc1)C)c1n(Cc2ccc(cc2)C)c(cc1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.466 kcal/mol

Physical Properties
Molecular Weight: 332.447 g/mol	logS: -5.03462	SlogP: 5.28878	Reactive groups: 0

Topological Properties
Globularity: 0.160973	Sterimol/B1: 2.27631	Sterimol/B2: 2.36924	Sterimol/B3: 5.63978
Sterimol/B4: 11.1729	Sterimol/L: 14.0995

Surface and Volume Properties
Accessible surface: 603.477	Positive charged surface: 356.266	Negative charged surface: 247.211	Volume: 347.875
Hydrophobic surface: 564.579	Hydrophilic surface: 38.898

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.