MMsINC Database Search


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MMsINC code: MMs03888018

Type: Neutral
Formula: C₁₉H₂₃N₂O₂+

SMILES:

O(C)c1cc(ccc1OC)-c1[n+](c2c([nH]1)cccc2)CC(C)C

InChI:

InChI=1/C19H22N2O2/c1-13(2)12-21-16-8-6-5-7-15(16)20-19(21)14-9-10-17(22-3)18(11-14)23-4/h5-11,13H,12H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.626 kcal/mol

Physical Properties
Molecular Weight: 311.405 g/mol	logS: -5.19137	SlogP: 4.062	Reactive groups: 0

Topological Properties
Globularity: 0.144623	Sterimol/B1: 1.98911	Sterimol/B2: 3.22143	Sterimol/B3: 4.91757
Sterimol/B4: 8.91179	Sterimol/L: 15.653

Surface and Volume Properties
Accessible surface: 569.026	Positive charged surface: 423.987	Negative charged surface: 145.04	Volume: 318.75
Hydrophobic surface: 473.488	Hydrophilic surface: 95.538

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.