MMsINC Database Search


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MMsINC code: MMs03960032

Type: Neutral
Formula: C₂₀H₂₂N₂O

SMILES:

O=C(Nc1ccc(cc1)C(C)C)c1n(c2c(cc(cc2)C)c1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6339 kcal/mol

Physical Properties
Molecular Weight: 306.409 g/mol	logS: -5.66998	SlogP: 5.22162	Reactive groups: 0

Topological Properties
Globularity: 0.023118	Sterimol/B1: 2.49239	Sterimol/B2: 3.13652	Sterimol/B3: 3.51455
Sterimol/B4: 6.3419	Sterimol/L: 19.0487

Surface and Volume Properties
Accessible surface: 592.002	Positive charged surface: 378.672	Negative charged surface: 207.745	Volume: 321.25
Hydrophobic surface: 514.006	Hydrophilic surface: 77.996

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.