MMsINC Database Search


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MMsINC code: MMs03945098

Type: Neutral
Formula: C₁₉H₁₇N₂O+

SMILES:

O(Cc1[n+](c2c([nH]1)cccc2)C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C19H16N2O/c1-21-18-9-5-4-8-17(18)20-19(21)13-22-16-11-10-14-6-2-3-7-15(14)12-16/h2-12H,13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2296 kcal/mol

Physical Properties
Molecular Weight: 289.358 g/mol	logS: -5.20218	SlogP: 4.3502	Reactive groups: 0

Topological Properties
Globularity: 0.00415553	Sterimol/B1: 1.969	Sterimol/B2: 2.37739	Sterimol/B3: 2.51287
Sterimol/B4: 7.1278	Sterimol/L: 18.1608

Surface and Volume Properties
Accessible surface: 551.158	Positive charged surface: 343.969	Negative charged surface: 195.488	Volume: 292.75
Hydrophobic surface: 479.371	Hydrophilic surface: 71.787

Pharmacophoric Properties
Hydrogen bond donors: 0	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.