MMsINC Database Search


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MMsINC code: MMs03859223

Type: Neutral
Formula: C₁₈H₂₂N₃O+

SMILES:

Oc1ccc(cc1CNc1[n+](c2c([nH]1)cccc2)CCC)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.9585 kcal/mol

Physical Properties
Molecular Weight: 296.394 g/mol	logS: -4.48125	SlogP: 4.02432	Reactive groups: 0

Topological Properties
Globularity: 0.106403	Sterimol/B1: 2.06247	Sterimol/B2: 3.83489	Sterimol/B3: 4.74255
Sterimol/B4: 8.99826	Sterimol/L: 15.9021

Surface and Volume Properties
Accessible surface: 574.761	Positive charged surface: 380.654	Negative charged surface: 194.107	Volume: 308
Hydrophobic surface: 463.141	Hydrophilic surface: 111.62

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.