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MMsINC code: MMs01249371

Type: Neutral
Formula: C₂₂H₁₉N₅O

SMILES:

O=C(Nc1n(c2nc3c(nc2c1C#N)cccc3)CCCC)c1ccccc1

InChI:

InChI=1/C22H19N5O/c1-2-3-13-27-20(26-22(28)15-9-5-4-6-10-15)16(14-23)19-21(27)25-18-12-8-7-11-17(18)24-19/h4-12H,2-3,13H2,1H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.803 kcal/mol

Physical Properties
Molecular Weight: 369.428 g/mol	logS: -6.22279	SlogP: 4.77498	Reactive groups: 0

Topological Properties
Globularity: 0.0604946	Sterimol/B1: 2.42811	Sterimol/B2: 3.23111	Sterimol/B3: 4.23087
Sterimol/B4: 10.8385	Sterimol/L: 18.1799

Surface and Volume Properties
Accessible surface: 658.325	Positive charged surface: 380.083	Negative charged surface: 278.242	Volume: 360.75
Hydrophobic surface: 499.84	Hydrophilic surface: 158.485

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.