MMsINC Database Search


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MMsINC code: MMs01082172

Type: Neutral
Formula: C₂₂H₁₇N₃O

SMILES:

O=C(Nc1nccc(c1)C)c1cc(nc2c1cccc2)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.673 kcal/mol

Physical Properties
Molecular Weight: 339.398 g/mol	logS: -5.86563	SlogP: 4.85752	Reactive groups: 0

Topological Properties
Globularity: 0.00281451	Sterimol/B1: 2.18734	Sterimol/B2: 2.50779	Sterimol/B3: 4.29626
Sterimol/B4: 9.27277	Sterimol/L: 16.3494

Surface and Volume Properties
Accessible surface: 602.91	Positive charged surface: 347.236	Negative charged surface: 245.143	Volume: 335.375
Hydrophobic surface: 539.176	Hydrophilic surface: 63.734

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.