MMsINC Database Search


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MMsINC code: MMs03106712

Type: Neutral
Formula: C₁₈H₁₉N₃O₂

SMILES:

O(C)c1ccccc1-c1nc(NCCOC)c2c(n1)cccc2

InChI:

InChI=1/C18H19N3O2/c1-22-12-11-19-17-13-7-3-5-9-15(13)20-18(21-17)14-8-4-6-10-16(14)23-2/h3-10H,11-12H2,1-2H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4858 kcal/mol

Physical Properties
Molecular Weight: 309.369 g/mol	logS: -5.12082	SlogP: 3.3637	Reactive groups: 0

Topological Properties
Globularity: 0.0186985	Sterimol/B1: 2.42779	Sterimol/B2: 3.54578	Sterimol/B3: 4.68541
Sterimol/B4: 8.26477	Sterimol/L: 15.5555

Surface and Volume Properties
Accessible surface: 582.216	Positive charged surface: 417.011	Negative charged surface: 154.439	Volume: 305.25
Hydrophobic surface: 529.412	Hydrophilic surface: 52.804

Pharmacophoric Properties
Hydrogen bond donors: 1	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.