MMsINC Database Search


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MMsINC code: MMs01290101

Type: Neutral
Formula: C₁₉H₂₁N₂O₂+

SMILES:

O(CC)c1ccc(cc1)C(=O)C[n+]1c2c(n(C)c1C)cccc2

InChI:

InChI=1/C19H21N2O2/c1-4-23-16-11-9-15(10-12-16)19(22)13-21-14(2)20(3)17-7-5-6-8-18(17)21/h5-12H,4,13H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1703 kcal/mol

Physical Properties
Molecular Weight: 309.389 g/mol	logS: -4.03734	SlogP: 3.68142	Reactive groups: 0

Topological Properties
Globularity: 0.0528586	Sterimol/B1: 2.63149	Sterimol/B2: 4.65383	Sterimol/B3: 4.99569
Sterimol/B4: 5.51043	Sterimol/L: 17.5795

Surface and Volume Properties
Accessible surface: 585.313	Positive charged surface: 390.941	Negative charged surface: 194.372	Volume: 315.25
Hydrophobic surface: 491.012	Hydrophilic surface: 94.301

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.