MMsINC Database Search


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MMsINC code: MMs01698062

Type: Neutral
Formula: C₂₁H₂₃N₂O₄+

SMILES:

o1cccc1Cn1c(C)c(cc1C)C(=O)C[n+]1cc(ccc1)C(OCC)=O

InChI:

InChI=1/C21H23N2O4/c1-4-26-21(25)17-7-5-9-22(12-17)14-20(24)19-11-15(2)23(16(19)3)13-18-8-6-10-27-18/h5-12H,4,13-14H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7515 kcal/mol

Physical Properties
Molecular Weight: 367.425 g/mol	logS: -3.28803	SlogP: 3.62614	Reactive groups: 0

Topological Properties
Globularity: 0.0739216	Sterimol/B1: 2.95779	Sterimol/B2: 4.13353	Sterimol/B3: 5.8352
Sterimol/B4: 5.84951	Sterimol/L: 20.5664

Surface and Volume Properties
Accessible surface: 664.853	Positive charged surface: 424.455	Negative charged surface: 240.398	Volume: 364.25
Hydrophobic surface: 532.946	Hydrophilic surface: 131.907

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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.