MMsINC Database Search


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MMsINC code: MMs00842151

Type: Neutral
Formula: C₂₂H₁₇N₃O

SMILES:

O=C(NCc1ccccc1)c1cc(nc2c1cccc2)-c1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.208 kcal/mol

Physical Properties
Molecular Weight: 339.398 g/mol	logS: -4.99329	SlogP: 4.4932	Reactive groups: 0

Topological Properties
Globularity: 0.0441334	Sterimol/B1: 3.59939	Sterimol/B2: 3.77681	Sterimol/B3: 6.54057
Sterimol/B4: 7.59843	Sterimol/L: 15.2746

Surface and Volume Properties
Accessible surface: 616.293	Positive charged surface: 357.793	Negative charged surface: 252.83	Volume: 335.875
Hydrophobic surface: 546.556	Hydrophilic surface: 69.737

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.