MMsINC Database Search


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MMsINC code: MMs02199917

Type: Neutral
Formula: C₁₄H₂₂N₃O₂+

SMILES:

O=C(N)c1cc[n+](cc1)CC(=O)N(CCC)CCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.5295 kcal/mol

Physical Properties
Molecular Weight: 264.349 g/mol	logS: -1.37302	SlogP: 0.988	Reactive groups: 0

Topological Properties
Globularity: 0.0827634	Sterimol/B1: 2.28858	Sterimol/B2: 3.256	Sterimol/B3: 3.55869
Sterimol/B4: 8.92229	Sterimol/L: 15.0837

Surface and Volume Properties
Accessible surface: 533.002	Positive charged surface: 384.253	Negative charged surface: 148.749	Volume: 274.625
Hydrophobic surface: 331.619	Hydrophilic surface: 201.383

Pharmacophoric Properties
Hydrogen bond donors: 1	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.