MMsINC Database Search


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MMsINC code: MMs00091224

Type: Neutral
Formula: C₁₈H₁₉N₃O

SMILES:

O=C(NCCc1nc2c(n1CC)cccc2)c1ccccc1

InChI:

InChI=1/C18H19N3O/c1-2-21-16-11-7-6-10-15(16)20-17(21)12-13-19-18(22)14-8-4-3-5-9-14/h3-11H,2,12-13H2,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4711 kcal/mol

Physical Properties
Molecular Weight: 293.37 g/mol	logS: -3.83312	SlogP: 3.29507	Reactive groups: 0

Topological Properties
Globularity: 0.0607726	Sterimol/B1: 2.51847	Sterimol/B2: 3.4978	Sterimol/B3: 4.20397
Sterimol/B4: 7.18118	Sterimol/L: 18.1194

Surface and Volume Properties
Accessible surface: 564.181	Positive charged surface: 335.092	Negative charged surface: 229.088	Volume: 297.5
Hydrophobic surface: 474.193	Hydrophilic surface: 89.988

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.