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MMsINC code: MMs00998467

Type: Neutral
Formula: C₂₀H₂₂N₂O

SMILES:

O=C(Nc1cccc(C)c1C)CCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C20H22N2O/c1-14-7-5-11-18(15(14)2)22-20(23)12-6-8-16-13-21-19-10-4-3-9-17(16)19/h3-5,7,9-11,13,21H,6,8,12H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9159 kcal/mol

Physical Properties
Molecular Weight: 306.409 g/mol	logS: -4.42432	SlogP: 4.74611	Reactive groups: 0

Topological Properties
Globularity: 0.0783323	Sterimol/B1: 3.38079	Sterimol/B2: 3.79004	Sterimol/B3: 4.67834
Sterimol/B4: 4.87907	Sterimol/L: 18.1438

Surface and Volume Properties
Accessible surface: 589.484	Positive charged surface: 369.73	Negative charged surface: 215.277	Volume: 318.5
Hydrophobic surface: 511.07	Hydrophilic surface: 78.414

Pharmacophoric Properties
Hydrogen bond donors: 2	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.