MMsINC Database Search


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MMsINC code: MMs03240514

Type: Neutral
Formula: C₂₂H₂₁N₂O₄+

SMILES:

O(C(=O)c1[n+](c(cc(c1)-c1ccccc1)C(OCC)=O)-c1ncccc1)CC

InChI:

InChI=1/C22H21N2O4/c1-3-27-21(25)18-14-17(16-10-6-5-7-11-16)15-19(22(26)28-4-2)24(18)20-12-8-9-13-23-20/h5-15H,3-4H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.417 kcal/mol

Physical Properties
Molecular Weight: 377.42 g/mol	logS: -5.02344	SlogP: 3.3787	Reactive groups: 0

Topological Properties
Globularity: 0.0372583	Sterimol/B1: 2.44848	Sterimol/B2: 3.59362	Sterimol/B3: 3.66131
Sterimol/B4: 9.37371	Sterimol/L: 16.2333

Surface and Volume Properties
Accessible surface: 597.81	Positive charged surface: 375.156	Negative charged surface: 212.963	Volume: 363.25
Hydrophobic surface: 476.338	Hydrophilic surface: 121.472

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.