MMsINC Database Search


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MMsINC code: MMs01922779

Type: Neutral
Formula: C₁₈H₁₉N₃O₂

SMILES:

Oc1ccccc1-c1nc(NCCCOC)c2c(n1)cccc2

InChI:

InChI=1/C18H19N3O2/c1-23-12-6-11-19-17-13-7-2-4-9-15(13)20-18(21-17)14-8-3-5-10-16(14)22/h2-5,7-10,22H,6,11-12H2,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3833 kcal/mol

Physical Properties
Molecular Weight: 309.369 g/mol	logS: -4.91026	SlogP: 3.4508	Reactive groups: 0

Topological Properties
Globularity: 0.0122824	Sterimol/B1: 2.37261	Sterimol/B2: 2.41097	Sterimol/B3: 5.75463
Sterimol/B4: 8.14593	Sterimol/L: 16.1682

Surface and Volume Properties
Accessible surface: 594.954	Positive charged surface: 402.23	Negative charged surface: 179.933	Volume: 306
Hydrophobic surface: 505.344	Hydrophilic surface: 89.61

Pharmacophoric Properties
Hydrogen bond donors: 2	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.