MMsINC Database Search


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MMsINC code: MMs01280320

Type: Neutral
Formula: C₂₁H₂₂N₂O

SMILES:

O=C(Nc1ccccc1C(CC)C)c1cc(nc2c1cccc2)C

InChI:

InChI=1/C21H22N2O/c1-4-14(2)16-9-5-7-11-19(16)23-21(24)18-13-15(3)22-20-12-8-6-10-17(18)20/h5-14H,4H2,1-3H3,(H,23,24)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.063 kcal/mol

Physical Properties
Molecular Weight: 318.42 g/mol	logS: -5.96293	SlogP: 5.30902	Reactive groups: 0

Topological Properties
Globularity: 0.0545534	Sterimol/B1: 2.85288	Sterimol/B2: 2.9532	Sterimol/B3: 4.22093
Sterimol/B4: 8.76827	Sterimol/L: 14.727

Surface and Volume Properties
Accessible surface: 594.246	Positive charged surface: 357.313	Negative charged surface: 231.367	Volume: 327.625
Hydrophobic surface: 513.51	Hydrophilic surface: 80.736

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.