MMsINC Database Search


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MMsINC code: MMs00336382

Type: Neutral
Formula: C₂₂H₁₇N₃O

SMILES:

O=C1N(C(=Nc2c1cccc2)\C=C\c1ncccc1)c1cc(ccc1)C

InChI:

InChI=1/C22H17N3O/c1-16-7-6-9-18(15-16)25-21(13-12-17-8-4-5-14-23-17)24-20-11-3-2-10-19(20)22(25)26/h2-15H,1H3/b13-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6487 kcal/mol

Physical Properties
Molecular Weight: 339.398 g/mol	logS: -5.55174	SlogP: 4.79382	Reactive groups: 0

Topological Properties
Globularity: 0.0908706	Sterimol/B1: 2.2905	Sterimol/B2: 2.52785	Sterimol/B3: 6.06534
Sterimol/B4: 10.2932	Sterimol/L: 16.1299

Surface and Volume Properties
Accessible surface: 610.241	Positive charged surface: 360.335	Negative charged surface: 249.906	Volume: 337.75
Hydrophobic surface: 559.522	Hydrophilic surface: 50.719

Pharmacophoric Properties
Hydrogen bond donors: 0	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.