MMsINC Database Search


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MMsINC code: MMs01174494

Type: Neutral
Formula: C₁₇H₁₉N₃O₃

SMILES:

o1c(ccc1C)CN(CCOC)C(=O)Nc1ccc(cc1)C#N

InChI:

InChI=1/C17H19N3O3/c1-13-3-8-16(23-13)12-20(9-10-22-2)17(21)19-15-6-4-14(11-18)5-7-15/h3-8H,9-10,12H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4031 kcal/mol

Physical Properties
Molecular Weight: 313.357 g/mol	logS: -3.64863	SlogP: 3.4066	Reactive groups: 0

Topological Properties
Globularity: 0.111845	Sterimol/B1: 3.05762	Sterimol/B2: 3.87773	Sterimol/B3: 4.66063
Sterimol/B4: 7.82254	Sterimol/L: 17.1687

Surface and Volume Properties
Accessible surface: 595.425	Positive charged surface: 397.317	Negative charged surface: 198.108	Volume: 308.625
Hydrophobic surface: 483.286	Hydrophilic surface: 112.139

Pharmacophoric Properties
Hydrogen bond donors: 1	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.