MMsINC Database Search


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MMsINC code: MMs00617390

Type: Neutral
Formula: C₂₂H₁₇N₃O

SMILES:

O\N=C\c1cn(nc1-c1ccc(cc1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C22H17N3O/c26-23-15-20-16-25(21-9-5-2-6-10-21)24-22(20)19-13-11-18(12-14-19)17-7-3-1-4-8-17/h1-16,26H/b23-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.331 kcal/mol

Physical Properties
Molecular Weight: 339.398 g/mol	logS: -6.18168	SlogP: 5.0144	Reactive groups: 0

Topological Properties
Globularity: 0.02123	Sterimol/B1: 2.76668	Sterimol/B2: 2.947	Sterimol/B3: 3.90847
Sterimol/B4: 7.15371	Sterimol/L: 19.2783

Surface and Volume Properties
Accessible surface: 616.761	Positive charged surface: 313.266	Negative charged surface: 291.005	Volume: 336.5
Hydrophobic surface: 510.253	Hydrophilic surface: 106.508

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.