MMsINC Database Search


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MMsINC code: MMs00155428

Type: Neutral
Formula: C₂₅H₁₉N₃

SMILES:

[nH]1cc(c2c1cccc2)C=1CC(=NN=C(C=1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C25H19N3/c1-3-9-18(10-4-1)24-15-20(22-17-26-23-14-8-7-13-21(22)23)16-25(28-27-24)19-11-5-2-6-12-19/h1-15,17,26H,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.346 kcal/mol

Physical Properties
Molecular Weight: 361.448 g/mol	logS: -6.69447	SlogP: 5.8486	Reactive groups: 0

Topological Properties
Globularity: 0.116436	Sterimol/B1: 4.41723	Sterimol/B2: 4.60309	Sterimol/B3: 6.54687
Sterimol/B4: 7.89883	Sterimol/L: 15.0368

Surface and Volume Properties
Accessible surface: 648.934	Positive charged surface: 351.311	Negative charged surface: 293.994	Volume: 364.5
Hydrophobic surface: 570.462	Hydrophilic surface: 78.472

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.