MMsINC Database Search


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MMsINC code: MMs02199904

Type: Neutral
Formula: C₁₄H₂₂N₃O₂+

SMILES:

O=C(N(C(C)C)C(C)C)C[n+]1ccccc1\C=N\O

InChI:

InChI=1/C14H21N3O2/c1-11(2)17(12(3)4)14(18)10-16-8-6-5-7-13(16)9-15-19/h5-9,11-12H,10H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.21 kcal/mol

Physical Properties
Molecular Weight: 264.349 g/mol	logS: -1.34603	SlogP: 1.694	Reactive groups: 0

Topological Properties
Globularity: 0.217723	Sterimol/B1: 2.71773	Sterimol/B2: 3.32811	Sterimol/B3: 5.54861
Sterimol/B4: 7.33185	Sterimol/L: 12.8989

Surface and Volume Properties
Accessible surface: 497.426	Positive charged surface: 318.559	Negative charged surface: 178.867	Volume: 271
Hydrophobic surface: 304.104	Hydrophilic surface: 193.322

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.