MMsINC Database Search


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MMsINC code: MMs02357305

Type: Neutral
Formula: C₁₄H₂₂N₃O+

SMILES:

O=C(NC1CCCCC1)CNc1[n+](cccc1)C

InChI:

InChI=1/C14H21N3O/c1-17-10-6-5-9-13(17)15-11-14(18)16-12-7-3-2-4-8-12/h5-6,9-10,12H,2-4,7-8,11H2,1H3,(H,16,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6307 kcal/mol

Physical Properties
Molecular Weight: 248.35 g/mol	logS: -1.74779	SlogP: 1.7311	Reactive groups: 0

Topological Properties
Globularity: 0.0391948	Sterimol/B1: 2.02068	Sterimol/B2: 2.79611	Sterimol/B3: 3.68097
Sterimol/B4: 6.51352	Sterimol/L: 16.5945

Surface and Volume Properties
Accessible surface: 513.562	Positive charged surface: 405.306	Negative charged surface: 108.256	Volume: 258.75
Hydrophobic surface: 413.543	Hydrophilic surface: 100.019

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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.