MMsINC Database Search


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MMsINC code: MMs01340176

Type: Neutral
Formula: C₂₂H₁₉N₃O₂

SMILES:

O(CC(=O)N(CC)c1c2c(ccc1)cccc2)c1ncnc2c1cccc2

InChI:

InChI=1/C22H19N3O2/c1-2-25(20-13-7-9-16-8-3-4-10-17(16)20)21(26)14-27-22-18-11-5-6-12-19(18)23-15-24-22/h3-13,15H,2,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.496 kcal/mol

Physical Properties
Molecular Weight: 357.413 g/mol	logS: -6.59159	SlogP: 4.2149	Reactive groups: 0

Topological Properties
Globularity: 0.111929	Sterimol/B1: 2.57443	Sterimol/B2: 4.30513	Sterimol/B3: 5.61324
Sterimol/B4: 7.79542	Sterimol/L: 17.1054

Surface and Volume Properties
Accessible surface: 609.877	Positive charged surface: 363.206	Negative charged surface: 234.202	Volume: 345.25
Hydrophobic surface: 495.735	Hydrophilic surface: 114.142

Pharmacophoric Properties
Hydrogen bond donors: 0	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.