MMsINC Database Search


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MMsINC code: MMs00097858

Type: Neutral
Formula: C₁₉H₂₂N₃O+

SMILES:

O=C(Nc1ccccc1)c1cc2[n+](CC)c(n(c2cc1)CC)C

InChI:

InChI=1/C19H21N3O/c1-4-21-14(3)22(5-2)18-13-15(11-12-17(18)21)19(23)20-16-9-7-6-8-10-16/h6-13H,4-5H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1591 kcal/mol

Physical Properties
Molecular Weight: 308.405 g/mol	logS: -4.18491	SlogP: 4.06212	Reactive groups: 0

Topological Properties
Globularity: 0.0257306	Sterimol/B1: 2.20742	Sterimol/B2: 2.34915	Sterimol/B3: 3.4748
Sterimol/B4: 8.82135	Sterimol/L: 16.9421

Surface and Volume Properties
Accessible surface: 582.467	Positive charged surface: 374.183	Negative charged surface: 208.284	Volume: 317.875
Hydrophobic surface: 461.903	Hydrophilic surface: 120.564

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.