MMsINC Database Search


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MMsINC code: MMs00629708

Type: Neutral
Formula: C₂₂H₁₉N₃O

SMILES:

O=C(Nc1cc(ccc1)-c1nc2n(c1)C=CC=C2C)c1cc(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2033 kcal/mol

Physical Properties
Molecular Weight: 341.414 g/mol	logS: -5.47176	SlogP: 4.99842	Reactive groups: 0

Topological Properties
Globularity: 0.0175384	Sterimol/B1: 2.48288	Sterimol/B2: 2.79563	Sterimol/B3: 3.74367
Sterimol/B4: 9.68064	Sterimol/L: 17.887

Surface and Volume Properties
Accessible surface: 630.987	Positive charged surface: 356.429	Negative charged surface: 274.558	Volume: 341.625
Hydrophobic surface: 571.766	Hydrophilic surface: 59.221

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.