MMsINC Database Search


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MMsINC code: MMs01059842

Type: Neutral
Formula: C₂₀H₂₂N₂O

SMILES:

O=C(NCc1ccc(cc1)C)c1cc2c(n(C)c(C)c2C)cc1

InChI:

InChI=1/C20H22N2O/c1-13-5-7-16(8-6-13)12-21-20(23)17-9-10-19-18(11-17)14(2)15(3)22(19)4/h5-11H,12H2,1-4H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8965 kcal/mol

Physical Properties
Molecular Weight: 306.409 g/mol	logS: -4.4306	SlogP: 4.65916	Reactive groups: 0

Topological Properties
Globularity: 0.0301502	Sterimol/B1: 3.32089	Sterimol/B2: 3.6167	Sterimol/B3: 3.61883
Sterimol/B4: 6.07656	Sterimol/L: 18.6263

Surface and Volume Properties
Accessible surface: 606.727	Positive charged surface: 377.86	Negative charged surface: 223.536	Volume: 321
Hydrophobic surface: 551.59	Hydrophilic surface: 55.137

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.