MMsINC Database Search


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MMsINC code: MMs02266021

Type: Neutral
Formula: C₂₂H₁₇N₃O

SMILES:

O=C(Nc1ccccc1-c1nc2c(nc1-c1ccccc1)cccc2)C

InChI:

InChI=1/C22H17N3O/c1-15(26)23-18-12-6-5-11-17(18)22-21(16-9-3-2-4-10-16)24-19-13-7-8-14-20(19)25-22/h2-14H,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.967 kcal/mol

Physical Properties
Molecular Weight: 339.398 g/mol	logS: -5.68389	SlogP: 4.9222	Reactive groups: 0

Topological Properties
Globularity: 0.127322	Sterimol/B1: 2.36702	Sterimol/B2: 2.49383	Sterimol/B3: 5.19077
Sterimol/B4: 9.80556	Sterimol/L: 13.9745

Surface and Volume Properties
Accessible surface: 576.828	Positive charged surface: 327.928	Negative charged surface: 244.449	Volume: 332.625
Hydrophobic surface: 506.735	Hydrophilic surface: 70.093

Pharmacophoric Properties
Hydrogen bond donors: 1	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.