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MMsINC code: MMs00835574

Type: Neutral
Formula: C₂₂H₁₉N₃O

SMILES:

O=C(Nc1cccc(-c2[nH]c3c(n2)cccc3)c1C)Cc1ccccc1

InChI:

InChI=1/C22H19N3O/c1-15-17(22-24-19-11-5-6-12-20(19)25-22)10-7-13-18(15)23-21(26)14-16-8-3-2-4-9-16/h2-13H,14H2,1H3,(H,23,26)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.113 kcal/mol

Physical Properties
Molecular Weight: 341.414 g/mol	logS: -6.68217	SlogP: 4.71949	Reactive groups: 0

Topological Properties
Globularity: 0.035855	Sterimol/B1: 2.62047	Sterimol/B2: 3.02044	Sterimol/B3: 5.00146
Sterimol/B4: 6.67259	Sterimol/L: 20.0357

Surface and Volume Properties
Accessible surface: 621.564	Positive charged surface: 367.269	Negative charged surface: 254.296	Volume: 338.25
Hydrophobic surface: 565.094	Hydrophilic surface: 56.47

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.