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MMsINC code: MMs00641985

Type: Neutral
Formula: C₂₀H₂₅N₃O₅

SMILES:

O(CC(O)CN1CCN(CC1)c1ccc(OC)cc1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C20H25N3O5/c1-27-19-6-2-16(3-7-19)22-12-10-21(11-13-22)14-18(24)15-28-20-8-4-17(5-9-20)23(25)26/h2-9,18,24H,10-15H2,1H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=191.805 kcal/mol

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

Topological Properties
Globularity: 0.017772	Sterimol/B1: 2.40774	Sterimol/B2: 3.50353	Sterimol/B3: 3.50409
Sterimol/B4: 6.01024	Sterimol/L: 23.6133

Surface and Volume Properties
Accessible surface: 682.156	Positive charged surface: 446.481	Negative charged surface: 235.675	Volume: 366.25
Hydrophobic surface: 527.876	Hydrophilic surface: 154.28

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

MMs00641986
CHEMBRIDGE-ZINC00719708