MMsINC Database Search


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MMsINC code: MMs03525668

Type: Neutral
Formula: C₁₈H₂₂N₃O+

SMILES:

Oc1ccccc1CNc1[n+](c2c([nH]1)cccc2)CCCC

InChI:

InChI=1/C18H21N3O/c1-2-3-12-21-16-10-6-5-9-15(16)20-18(21)19-13-14-8-4-7-11-17(14)22/h4-11H,2-3,12-13H2,1H3,(H2,19,20,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.991 kcal/mol

Physical Properties
Molecular Weight: 296.394 g/mol	logS: -4.52255	SlogP: 4.106	Reactive groups: 0

Topological Properties
Globularity: 0.0951391	Sterimol/B1: 2.48676	Sterimol/B2: 3.48212	Sterimol/B3: 4.21886
Sterimol/B4: 10.0198	Sterimol/L: 15.7437

Surface and Volume Properties
Accessible surface: 577.594	Positive charged surface: 388.853	Negative charged surface: 188.741	Volume: 307.25
Hydrophobic surface: 459.453	Hydrophilic surface: 118.141

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 3
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.