MMsINC Database Search


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MMsINC code: MMs00816970

Type: Neutral
Formula: C₁₉H₂₁N₃O₄

SMILES:

O(C)c1cc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCCCC2)ccc1

InChI:

InChI=1/C19H21N3O4/c1-26-16-7-5-6-14(12-16)20-19(23)17-13-15(22(24)25)8-9-18(17)21-10-3-2-4-11-21/h5-9,12-13H,2-4,10-11H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.346 kcal/mol

Physical Properties
Molecular Weight: 355.394 g/mol	logS: -4.87704	SlogP: 3.846	Reactive groups: 0

Topological Properties
Globularity: 0.0782311	Sterimol/B1: 2.64025	Sterimol/B2: 4.40229	Sterimol/B3: 4.7354
Sterimol/B4: 9.05353	Sterimol/L: 14.352

Surface and Volume Properties
Accessible surface: 606.501	Positive charged surface: 386.794	Negative charged surface: 219.707	Volume: 331.25
Hydrophobic surface: 482.482	Hydrophilic surface: 124.019

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