MMsINC Database Search


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MMsINC code: MMs02562293

Type: Neutral
Formula: C₂₁H₂₄N₃O₆+

SMILES:

O(C)c1cc(ccc1OC)C(=O)C[n+]1ccc(cc1)C(=O)NNC(C(OCC)=O)=C

InChI:

InChI=1/C21H23N3O6/c1-5-30-21(27)14(2)22-23-20(26)15-8-10-24(11-9-15)13-17(25)16-6-7-18(28-3)19(12-16)29-4/h6-12,26H,2,5,13H2,1,3-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.805 kcal/mol

Physical Properties
Molecular Weight: 414.438 g/mol	logS: -3.33695	SlogP: 1.4518	Reactive groups: 1

Topological Properties
Globularity: 0.0361457	Sterimol/B1: 2.6254	Sterimol/B2: 4.59956	Sterimol/B3: 5.10392
Sterimol/B4: 5.53224	Sterimol/L: 25.1383

Surface and Volume Properties
Accessible surface: 739.381	Positive charged surface: 516.926	Negative charged surface: 222.455	Volume: 388.375
Hydrophobic surface: 506.227	Hydrophilic surface: 233.154

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.