MMsINC Database Search


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MMsINC code: MMs03501831

Type: Neutral
Formula: C₁₉H₁₉N₃O₂

SMILES:

O=Cc1c2c(n(c1)CC(=O)Nc1nc(ccc1)C)c(ccc2)CC

InChI:

InChI=1/C19H19N3O2/c1-3-14-7-5-8-16-15(12-23)10-22(19(14)16)11-18(24)21-17-9-4-6-13(2)20-17/h4-10,12H,3,11H2,1-2H3,(H,20,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5457 kcal/mol

Physical Properties
Molecular Weight: 321.38 g/mol	logS: -3.61353	SlogP: 3.62469	Reactive groups: 1

Topological Properties
Globularity: 0.201565	Sterimol/B1: 2.24639	Sterimol/B2: 4.20532	Sterimol/B3: 4.59515
Sterimol/B4: 8.55931	Sterimol/L: 14.2779

Surface and Volume Properties
Accessible surface: 582.644	Positive charged surface: 352.296	Negative charged surface: 224.388	Volume: 315.25
Hydrophobic surface: 441.582	Hydrophilic surface: 141.062

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.