MMsINC Database Search


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MMsINC code: MMs00520326

Type: Neutral
Formula: C₁₉H₁₉N₃O₃

SMILES:

o1c2c(nc1N1CCN(CC1)C(=O)COc1ccccc1)cccc2

InChI:

InChI=1/C19H19N3O3/c23-18(14-24-15-6-2-1-3-7-15)21-10-12-22(13-11-21)19-20-16-8-4-5-9-17(16)25-19/h1-9H,10-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.902 kcal/mol

Physical Properties
Molecular Weight: 337.379 g/mol	logS: -4.60418	SlogP: 2.5554	Reactive groups: 0

Topological Properties
Globularity: 0.0405973	Sterimol/B1: 2.86136	Sterimol/B2: 3.0268	Sterimol/B3: 4.44994
Sterimol/B4: 6.49498	Sterimol/L: 19.5204

Surface and Volume Properties
Accessible surface: 611.873	Positive charged surface: 392.746	Negative charged surface: 219.127	Volume: 321.5
Hydrophobic surface: 518.779	Hydrophilic surface: 93.094

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.