MMsINC Database Search


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MMsINC code: MMs03414080

Type: Neutral
Formula: C₁₉H₂₄N₃O+

SMILES:

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

InChI:

InChI=1/C19H23N3O/c1-2-3-8-13-22-17-11-6-5-10-16(17)21-19(22)20-14-15-9-4-7-12-18(15)23/h4-7,9-12H,2-3,8,13-14H2,1H3,(H2,20,21,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.9387 kcal/mol

Physical Properties
Molecular Weight: 310.421 g/mol	logS: -5.03777	SlogP: 4.4961	Reactive groups: 0

Topological Properties
Globularity: 0.0965488	Sterimol/B1: 2.20382	Sterimol/B2: 3.68414	Sterimol/B3: 4.02335
Sterimol/B4: 11.624	Sterimol/L: 15.4626

Surface and Volume Properties
Accessible surface: 605.433	Positive charged surface: 413.014	Negative charged surface: 192.419	Volume: 325
Hydrophobic surface: 488.919	Hydrophilic surface: 116.514

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.