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MMsINC code: MMs03394521

Type: Neutral
Formula: C₂₀H₂₅N₃O₅

SMILES:

O(C)c1ccccc1N1CCN(CC1)CC(O)COc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C20H25N3O5/c1-27-20-5-3-2-4-19(20)22-12-10-21(11-13-22)14-17(24)15-28-18-8-6-16(7-9-18)23(25)26/h2-9,17,24H,10-15H2,1H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=195.172 kcal/mol

Physical Properties
Molecular Weight: 387.436 g/mol	logS: -3.84181	SlogP: 2.1653	Reactive groups: 0

Topological Properties
Globularity: 0.0370942	Sterimol/B1: 2.39888	Sterimol/B2: 2.51293	Sterimol/B3: 5.03806
Sterimol/B4: 7.34134	Sterimol/L: 21.8866

Surface and Volume Properties
Accessible surface: 673.66	Positive charged surface: 446.942	Negative charged surface: 226.718	Volume: 364.625
Hydrophobic surface: 528.585	Hydrophilic surface: 145.075

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03394522
PUBCHEM-ZINC05811126