MMsINC Database Search


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MMsINC code: MMs00542579

Type: Neutral
Formula: C₂₀H₂₃N₃O₄

SMILES:

O(CC)c1ccccc1NC(=O)c1cc([N+](=O)[O-])ccc1N1CCCCC1

InChI:

InChI=1/C20H23N3O4/c1-2-27-19-9-5-4-8-17(19)21-20(24)16-14-15(23(25)26)10-11-18(16)22-12-6-3-7-13-22/h4-5,8-11,14H,2-3,6-7,12-13H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.397 kcal/mol

Physical Properties
Molecular Weight: 369.421 g/mol	logS: -5.20425	SlogP: 4.2361	Reactive groups: 0

Topological Properties
Globularity: 0.0724486	Sterimol/B1: 3.11331	Sterimol/B2: 4.43482	Sterimol/B3: 6.18067
Sterimol/B4: 7.34098	Sterimol/L: 15.7172

Surface and Volume Properties
Accessible surface: 635.544	Positive charged surface: 400.948	Negative charged surface: 234.596	Volume: 348.375
Hydrophobic surface: 500.19	Hydrophilic surface: 135.354

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.