MMsINC Database Search


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MMsINC code: MMs03344181

Type: Neutral
Formula: C₂₀H₁₈N₃O₅+

SMILES:

O(C)c1cc(ccc1OC)-c1nc[n+](cc1)CC(=O)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C20H18N3O5/c1-27-19-8-7-14(11-20(19)28-2)16-9-10-22(13-21-16)12-18(24)15-5-3-4-6-17(15)23(25)26/h3-11,13H,12H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.915 kcal/mol

Physical Properties
Molecular Weight: 380.38 g/mol	logS: -5.54278	SlogP: 3.1108	Reactive groups: 0

Topological Properties
Globularity: 0.0177841	Sterimol/B1: 2.53635	Sterimol/B2: 2.7476	Sterimol/B3: 3.40293
Sterimol/B4: 7.12704	Sterimol/L: 20.4099

Surface and Volume Properties
Accessible surface: 635.192	Positive charged surface: 408.271	Negative charged surface: 221.402	Volume: 348
Hydrophobic surface: 480.568	Hydrophilic surface: 154.624

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.