MMsINC Database Search


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MMsINC code: MMs01710249

Type: Neutral
Formula: C₂₂H₁₇N₃O

SMILES:

O=C(NC(c1ccccc1)c1ccccc1)c1nc2c(nc1)cccc2

InChI:

InChI=1/C22H17N3O/c26-22(20-15-23-18-13-7-8-14-19(18)24-20)25-21(16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-15,21H,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.899 kcal/mol

Physical Properties
Molecular Weight: 339.398 g/mol	logS: -4.51893	SlogP: 4.2447	Reactive groups: 0

Topological Properties
Globularity: 0.133362	Sterimol/B1: 2.42679	Sterimol/B2: 3.9128	Sterimol/B3: 4.63032
Sterimol/B4: 9.03267	Sterimol/L: 15.3701

Surface and Volume Properties
Accessible surface: 610.278	Positive charged surface: 339.395	Negative charged surface: 270.883	Volume: 334.875
Hydrophobic surface: 537.554	Hydrophilic surface: 72.724

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.