MMsINC Database Search


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MMsINC code: MMs02756268

Type: Neutral
Formula: C₁₉H₁₉N₃O

SMILES:

O1CCN(CC1)c1nc(nc2c1c(ccc2)C)-c1ccccc1

InChI:

InChI=1/C19H19N3O/c1-14-6-5-9-16-17(14)19(22-10-12-23-13-11-22)21-18(20-16)15-7-3-2-4-8-15/h2-9H,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.013 kcal/mol

Physical Properties
Molecular Weight: 305.381 g/mol	logS: -5.82415	SlogP: 3.44182	Reactive groups: 0

Topological Properties
Globularity: 0.074213	Sterimol/B1: 3.54677	Sterimol/B2: 3.63447	Sterimol/B3: 5.69974
Sterimol/B4: 6.23308	Sterimol/L: 13.8256

Surface and Volume Properties
Accessible surface: 539.012	Positive charged surface: 353.388	Negative charged surface: 176.412	Volume: 304.625
Hydrophobic surface: 488.256	Hydrophilic surface: 50.756

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.