MMsINC Database Search


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MMsINC code: MMs01227632

Type: Neutral
Formula: C₁₉H₁₉N₂O+

SMILES:

O(C)c1ccc(-[n+]2c3n(cc2-c2ccccc2)CCC3)cc1

InChI:

InChI=1/C19H19N2O/c1-22-17-11-9-16(10-12-17)21-18(15-6-3-2-4-7-15)14-20-13-5-8-19(20)21/h2-4,6-7,9-12,14H,5,8,13H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.444 kcal/mol

Physical Properties
Molecular Weight: 291.374 g/mol	logS: -4.23961	SlogP: 3.65297	Reactive groups: 0

Topological Properties
Globularity: 0.0886035	Sterimol/B1: 2.77543	Sterimol/B2: 3.21703	Sterimol/B3: 4.24108
Sterimol/B4: 9.05558	Sterimol/L: 14.009

Surface and Volume Properties
Accessible surface: 540.691	Positive charged surface: 395.594	Negative charged surface: 145.097	Volume: 298.125
Hydrophobic surface: 493.045	Hydrophilic surface: 47.646

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.