MMsINC Database Search


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MMsINC code: MMs01358758

Type: Neutral
Formula: C₂₃H₁₇N₃O

SMILES:

o1c2c(ncnc2NC(c2ccccc2)c2ccccc2)c2c1cccc2

InChI:

InChI=1/C23H17N3O/c1-3-9-16(10-4-1)20(17-11-5-2-6-12-17)26-23-22-21(24-15-25-23)18-13-7-8-14-19(18)27-22/h1-15,20H,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.493 kcal/mol

Physical Properties
Molecular Weight: 351.409 g/mol	logS: -7.19207	SlogP: 5.673	Reactive groups: 0

Topological Properties
Globularity: 0.142507	Sterimol/B1: 2.33691	Sterimol/B2: 4.0412	Sterimol/B3: 5.16999
Sterimol/B4: 8.85465	Sterimol/L: 15.8219

Surface and Volume Properties
Accessible surface: 622.013	Positive charged surface: 359.301	Negative charged surface: 256.916	Volume: 345.25
Hydrophobic surface: 543.258	Hydrophilic surface: 78.755

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.