MMsINC Database Search


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MMsINC code: MMs00015943

Type: Neutral
Formula: C₁₇H₁₈N₃O₃+

SMILES:

O(CC)c1cc([N+]#N)c(OCC)cc1NC(=O)c1ccccc1

InChI:

InChI=1/C17H17N3O3/c1-3-22-15-11-14(20-18)16(23-4-2)10-13(15)19-17(21)12-8-6-5-7-9-12/h5-11H,3-4H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.817 kcal/mol

Physical Properties
Molecular Weight: 312.349 g/mol	logS: -4.15067	SlogP: 4.22088	Reactive groups: 0

Topological Properties
Globularity: 0.0315025	Sterimol/B1: 2.48128	Sterimol/B2: 2.49471	Sterimol/B3: 2.92879
Sterimol/B4: 11.2507	Sterimol/L: 15.5838

Surface and Volume Properties
Accessible surface: 595.193	Positive charged surface: 359.579	Negative charged surface: 235.614	Volume: 300.75
Hydrophobic surface: 445.654	Hydrophilic surface: 149.539

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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.