MMsINC Database Search


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MMsINC code: MMs01746435

Type: Neutral
Formula: C₁₉H₁₉N₂O₂+

SMILES:

O(C(=O)c1ccccc1)C1CCN2C1=[N+](c1c(C2)cccc1)C

InChI:

InChI=1/C19H19N2O2/c1-20-16-10-6-5-9-15(16)13-21-12-11-17(18(20)21)23-19(22)14-7-3-2-4-8-14/h2-10,17H,11-13H2,1H3/q+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8425 kcal/mol

Physical Properties
Molecular Weight: 307.373 g/mol	logS: -4.09445	SlogP: 3.0702	Reactive groups: 0

Topological Properties
Globularity: 0.0594156	Sterimol/B1: 2.1346	Sterimol/B2: 4.12604	Sterimol/B3: 4.55049
Sterimol/B4: 6.55878	Sterimol/L: 15.9738

Surface and Volume Properties
Accessible surface: 545.986	Positive charged surface: 361.495	Negative charged surface: 184.491	Volume: 304.625
Hydrophobic surface: 478.249	Hydrophilic surface: 67.737

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
Chiral centers: 1

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.