MMsINC Database Search


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MMsINC code: MMs00574633

Type: Neutral
Formula: C₂₁H₂₃N₂O₆+

SMILES:

O(C)c1cc(Cc2[n+](ccc3c2cc(OC)c(OC)c3)C)c([N+](=O)[O-])cc1OC

InChI:

InChI=1/C21H23N2O6/c1-22-7-6-13-9-18(26-2)20(28-4)11-15(13)17(22)8-14-10-19(27-3)21(29-5)12-16(14)23(24)25/h6-7,9-12H,8H2,1-5H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=183.191 kcal/mol

Physical Properties
Molecular Weight: 399.423 g/mol	logS: -4.82184	SlogP: 3.55687	Reactive groups: 0

Topological Properties
Globularity: 0.260651	Sterimol/B1: 2.60563	Sterimol/B2: 3.25132	Sterimol/B3: 7.3999
Sterimol/B4: 9.32662	Sterimol/L: 16.2241

Surface and Volume Properties
Accessible surface: 632.951	Positive charged surface: 488.309	Negative charged surface: 139.752	Volume: 367.875
Hydrophobic surface: 494.556	Hydrophilic surface: 138.395

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.