MMsINC Database Search


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MMsINC code: MMs01631830

Type: Neutral
Formula: C₁₉H₂₁N₃O₆

SMILES:

O(C)c1ccc(cc1[N+](=O)[O-])C(=O)N(CC(=O)Nc1cc(OC)ccc1)CC

InChI:

InChI=1/C19H21N3O6/c1-4-21(12-18(23)20-14-6-5-7-15(11-14)27-2)19(24)13-8-9-17(28-3)16(10-13)22(25)26/h5-11H,4,12H2,1-3H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.257 kcal/mol

Physical Properties
Molecular Weight: 387.392 g/mol	logS: -4.63965	SlogP: 2.7128	Reactive groups: 0

Topological Properties
Globularity: 0.0769743	Sterimol/B1: 2.49436	Sterimol/B2: 3.01099	Sterimol/B3: 4.16142
Sterimol/B4: 11.6395	Sterimol/L: 17.1511

Surface and Volume Properties
Accessible surface: 631.703	Positive charged surface: 407.274	Negative charged surface: 224.429	Volume: 353.125
Hydrophobic surface: 457.061	Hydrophilic surface: 174.642

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.