MMsINC Database Search


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MMsINC code: MMs00173737

Type: Neutral
Formula: C₂₀H₂₃N₂O₄+

SMILES:

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

InChI:

InChI=1/C20H23N2O4/c1-14-21(2)18-6-4-5-7-19(18)22(14)12-16(23)13-26-17-10-8-15(9-11-17)20(24)25-3/h4-11,16,23H,12-13H2,1-3H3/q+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1932 kcal/mol

Physical Properties
Molecular Weight: 355.414 g/mol	logS: -3.58441	SlogP: 2.62632	Reactive groups: 0

Topological Properties
Globularity: 0.0439346	Sterimol/B1: 2.10114	Sterimol/B2: 3.15124	Sterimol/B3: 4.90862
Sterimol/B4: 8.44527	Sterimol/L: 19.5037

Surface and Volume Properties
Accessible surface: 641.19	Positive charged surface: 446.67	Negative charged surface: 194.52	Volume: 349.75
Hydrophobic surface: 520.144	Hydrophilic surface: 121.046

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.