MMsINC Database Search


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MMsINC code: MMs00534067

Type: Neutral
Formula: C₂₂H₁₇N₃O

SMILES:

O=C(Nc1cc(ccc1)-c1nc2c(nc1)cccc2)c1cc(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.447 kcal/mol

Physical Properties
Molecular Weight: 339.398 g/mol	logS: -5.52317	SlogP: 4.85752	Reactive groups: 0

Topological Properties
Globularity: 0.0173181	Sterimol/B1: 2.483	Sterimol/B2: 2.97366	Sterimol/B3: 3.7379
Sterimol/B4: 9.68113	Sterimol/L: 17.213

Surface and Volume Properties
Accessible surface: 618.487	Positive charged surface: 346.646	Negative charged surface: 266.286	Volume: 333.875
Hydrophobic surface: 541.239	Hydrophilic surface: 77.248

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.