MMsINC Database Search


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MMsINC code: MMs00705855

Type: Neutral
Formula: C₁₈H₁₉N₃O₅

SMILES:

O=C(N(Cc1ccc([N+](=O)[O-])cc1)C(C)(C)C)c1ccc([N+](=O)[O-])cc
1

InChI:

InChI=1/C18H19N3O5/c1-18(2,3)19(12-13-4-8-15(9-5-13)20(23)24)17(22)14-6-10-16(11-7-14)21(25)26/h4-11H,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=331.436 kcal/mol

Physical Properties
Molecular Weight: 357.366 g/mol	logS: -5.75501	SlogP: 4.2103	Reactive groups: 0

Topological Properties
Globularity: 0.0722904	Sterimol/B1: 2.46757	Sterimol/B2: 3.35167	Sterimol/B3: 4.20104
Sterimol/B4: 6.8549	Sterimol/L: 17.3248

Surface and Volume Properties
Accessible surface: 547.543	Positive charged surface: 242.763	Negative charged surface: 304.78	Volume: 314.75
Hydrophobic surface: 320.521	Hydrophilic surface: 227.022

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.