MMsINC Database Search


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MMsINC code: MMs00064825

Type: Neutral
Formula: C₂₂H₁₇N₃O

SMILES:

O=C(Nc1ccc(cc1)Cc1ccncc1)c1nc2c(cc1)cccc2

InChI:

InChI=1/C22H17N3O/c26-22(21-10-7-18-3-1-2-4-20(18)25-21)24-19-8-5-16(6-9-19)15-17-11-13-23-14-12-17/h1-14H,15H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.014 kcal/mol

Physical Properties
Molecular Weight: 339.398 g/mol	logS: -4.95457	SlogP: 4.47287	Reactive groups: 0

Topological Properties
Globularity: 0.0469837	Sterimol/B1: 3.56385	Sterimol/B2: 4.07311	Sterimol/B3: 4.27522
Sterimol/B4: 5.52674	Sterimol/L: 18.7313

Surface and Volume Properties
Accessible surface: 606.122	Positive charged surface: 376.565	Negative charged surface: 224.432	Volume: 337.5
Hydrophobic surface: 525.84	Hydrophilic surface: 80.282

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.