MMsINC Database Search


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MMsINC code: MMs03238436

Type: Neutral
Formula: C₂₁H₁₉N₃O

SMILES:

O(CC)c1ccc(cc1)\C=N\c1ccc(N=Nc2ccccc2)cc1

InChI:

InChI=1/C21H19N3O/c1-2-25-21-14-8-17(9-15-21)16-22-18-10-12-20(13-11-18)24-23-19-6-4-3-5-7-19/h3-16H,2H2,1H3/b22-16+,24-23+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1757 kcal/mol

Physical Properties
Molecular Weight: 329.403 g/mol	logS: -5.58001	SlogP: 6.2513	Reactive groups: 0

Topological Properties
Globularity: 0.00963987	Sterimol/B1: 2.56089	Sterimol/B2: 3.35454	Sterimol/B3: 4.00084
Sterimol/B4: 4.2039	Sterimol/L: 23.2728

Surface and Volume Properties
Accessible surface: 653.708	Positive charged surface: 387.97	Negative charged surface: 265.738	Volume: 337.375
Hydrophobic surface: 606.365	Hydrophilic surface: 47.343

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: 1

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Ions/Tautomers related molecules: no related molecules available.