MMsINC Database Search


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MMsINC code: MMs03526037

Type: Neutral
Formula: C₁₉H₂₃N₂O₂+

SMILES:

O(CCC)c1ccc(cc1)C[n+]1c2c([nH]c1C(O)C)cccc2

InChI:

InChI=1/C19H22N2O2/c1-3-12-23-16-10-8-15(9-11-16)13-21-18-7-5-4-6-17(18)20-19(21)14(2)22/h4-11,14,22H,3,12-13H2,1-2H3/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0528 kcal/mol

Physical Properties
Molecular Weight: 311.405 g/mol	logS: -3.95151	SlogP: 3.7077	Reactive groups: 0

Topological Properties
Globularity: 0.0945224	Sterimol/B1: 3.09077	Sterimol/B2: 4.8947	Sterimol/B3: 5.52131
Sterimol/B4: 6.1141	Sterimol/L: 16.0012

Surface and Volume Properties
Accessible surface: 583.5	Positive charged surface: 380.657	Negative charged surface: 202.843	Volume: 317.875
Hydrophobic surface: 448.644	Hydrophilic surface: 134.856

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.