MMsINC Database Search


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MMsINC code: MMs00687365

Type: Neutral
Formula: C₂₂H₁₉N₃O₂

SMILES:

o1c2cccnc2nc1-c1cccc(NC(=O)c2cc(C)c(cc2)C)c1C

InChI:

InChI=1/C22H19N3O2/c1-13-9-10-16(12-14(13)2)21(26)24-18-7-4-6-17(15(18)3)22-25-20-19(27-22)8-5-11-23-20/h4-12H,1-3H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.292 kcal/mol

Physical Properties
Molecular Weight: 357.413 g/mol	logS: -8.23033	SlogP: 5.06736	Reactive groups: 0

Topological Properties
Globularity: 0.0180974	Sterimol/B1: 2.4382	Sterimol/B2: 2.75024	Sterimol/B3: 3.3621
Sterimol/B4: 7.62913	Sterimol/L: 19.8886

Surface and Volume Properties
Accessible surface: 628.262	Positive charged surface: 370.587	Negative charged surface: 257.676	Volume: 345.25
Hydrophobic surface: 547.269	Hydrophilic surface: 80.993

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.