MMsINC Database Search


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MMsINC code: MMs02371190

Type: Neutral
Formula: C₁₄H₂₂N₃O₂+

SMILES:

O(CC)c1ccccc1\C=N\NC(=O)C[N+](C)(C)C

InChI:

InChI=1/C14H21N3O2/c1-5-19-13-9-7-6-8-12(13)10-15-16-14(18)11-17(2,3)4/h6-10H,5,11H2,1-4H3/p+1/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.01 kcal/mol

Physical Properties
Molecular Weight: 264.349 g/mol	logS: -1.91535	SlogP: 1.2416	Reactive groups: 0

Topological Properties
Globularity: 0.0407221	Sterimol/B1: 2.55073	Sterimol/B2: 3.54766	Sterimol/B3: 3.58441
Sterimol/B4: 7.8591	Sterimol/L: 15.7464

Surface and Volume Properties
Accessible surface: 518.479	Positive charged surface: 424.292	Negative charged surface: 94.1864	Volume: 274.875
Hydrophobic surface: 390.481	Hydrophilic surface: 127.998

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

MMs02371191
NCID-ZINC01847111