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MMsINC code: MMs03007460

Type: Neutral
Formula: C₂₀H₂₅N₃O₄

SMILES:

O(Cc1ccccc1)c1c([N+](=O)[O-])c(ccc1C)C(=O)NCCCN(C)C

InChI:

InChI=1/C20H25N3O4/c1-15-10-11-17(20(24)21-12-7-13-22(2)3)18(23(25)26)19(15)27-14-16-8-5-4-6-9-16/h4-6,8-11H,7,12-14H2,1-3H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5262 kcal/mol

Physical Properties
Molecular Weight: 371.437 g/mol	logS: -4.39965	SlogP: 3.43012	Reactive groups: 0

Topological Properties
Globularity: 0.0151763	Sterimol/B1: 2.46263	Sterimol/B2: 3.0909	Sterimol/B3: 3.30444
Sterimol/B4: 8.0785	Sterimol/L: 21.4693

Surface and Volume Properties
Accessible surface: 670.975	Positive charged surface: 439.785	Negative charged surface: 231.189	Volume: 364.75
Hydrophobic surface: 565.78	Hydrophilic surface: 105.195

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

MMs03007461
PUBCHEM-ZINC03200356