MMsINC Database Search


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MMsINC code: MMs03218297

Type: Neutral
Formula: C₂₂H₁₉N₃O

SMILES:

O=C(N)CCc1ccc(Nc2c3c(nc4c2cccc4)cccc3)cc1

InChI:

InChI=1/C22H19N3O/c23-21(26)14-11-15-9-12-16(13-10-15)24-22-17-5-1-3-7-19(17)25-20-8-4-2-6-18(20)22/h1-10,12-13H,11,14H2,(H2,23,26)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6104 kcal/mol

Physical Properties
Molecular Weight: 341.414 g/mol	logS: -5.63593	SlogP: 4.54947	Reactive groups: 0

Topological Properties
Globularity: 0.0956816	Sterimol/B1: 2.73312	Sterimol/B2: 3.92863	Sterimol/B3: 4.01008
Sterimol/B4: 9.57074	Sterimol/L: 16.4001

Surface and Volume Properties
Accessible surface: 607.304	Positive charged surface: 363.954	Negative charged surface: 237.625	Volume: 338.125
Hydrophobic surface: 458.33	Hydrophilic surface: 148.974

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.