MMsINC Database Search


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MMsINC code: MMs02349875

Type: Neutral
Formula: C₁₇H₁₈N₃O₂+

SMILES:

O=C(NCC=C)c1ccc[n+](c1)CC(=O)Nc1ccccc1

InChI:

InChI=1/C17H17N3O2/c1-2-10-18-17(22)14-7-6-11-20(12-14)13-16(21)19-15-8-4-3-5-9-15/h2-9,11-12H,1,10,13H2,(H-,18,19,21,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9416 kcal/mol

Physical Properties
Molecular Weight: 296.35 g/mol	logS: -2.63515	SlogP: 1.795	Reactive groups: 0

Topological Properties
Globularity: 0.049727	Sterimol/B1: 3.42447	Sterimol/B2: 3.75522	Sterimol/B3: 4.02132
Sterimol/B4: 5.45797	Sterimol/L: 19.3453

Surface and Volume Properties
Accessible surface: 583.63	Positive charged surface: 367.931	Negative charged surface: 215.699	Volume: 296
Hydrophobic surface: 410.891	Hydrophilic surface: 172.739

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