MMsINC Database Search


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MMsINC code: MMs03109454

Type: Neutral
Formula: C₁₉H₁₉N₃O₂

SMILES:

O(C)c1ccccc1-c1cncnc1NCc1ccccc1OC

InChI:

InChI=1/C19H19N3O2/c1-23-17-9-5-3-7-14(17)11-21-19-16(12-20-13-22-19)15-8-4-6-10-18(15)24-2/h3-10,12-13H,11H2,1-2H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9461 kcal/mol

Physical Properties
Molecular Weight: 321.38 g/mol	logS: -4.6905	SlogP: 4.0393	Reactive groups: 0

Topological Properties
Globularity: 0.398557	Sterimol/B1: 2.42628	Sterimol/B2: 4.99385	Sterimol/B3: 6.18023
Sterimol/B4: 7.37446	Sterimol/L: 12.649

Surface and Volume Properties
Accessible surface: 580.491	Positive charged surface: 432.017	Negative charged surface: 147.644	Volume: 318.375
Hydrophobic surface: 509.231	Hydrophilic surface: 71.26

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.