MMsINC Database Search


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MMsINC code: MMs00832851

Type: Neutral
Formula: C₂₂H₁₉N₃O

SMILES:

O=C(Nc1cc2ncn(c2cc1)-c1ccccc1C)c1ccc(cc1)C

InChI:

InChI=1/C22H19N3O/c1-15-7-9-17(10-8-15)22(26)24-18-11-12-21-19(13-18)23-14-25(21)20-6-4-3-5-16(20)2/h3-14H,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.631 kcal/mol

Physical Properties
Molecular Weight: 341.414 g/mol	logS: -6.12683	SlogP: 4.89464	Reactive groups: 0

Topological Properties
Globularity: 0.0294957	Sterimol/B1: 3.4462	Sterimol/B2: 3.59286	Sterimol/B3: 3.96027
Sterimol/B4: 4.74786	Sterimol/L: 19.9843

Surface and Volume Properties
Accessible surface: 614.818	Positive charged surface: 357.19	Negative charged surface: 257.628	Volume: 340
Hydrophobic surface: 550.848	Hydrophilic surface: 63.97

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.