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MMsINC code: MMs03694795

Type: Neutral
Formula: C₁₉H₂₅N₅O₅

SMILES:

O(C)c1c(OC)cc(cc1OC)CNc1ncnc(N2CCCCC2)c1[N+](=O)[O-]

InChI:

InChI=1/C19H25N5O5/c1-27-14-9-13(10-15(28-2)17(14)29-3)11-20-18-16(24(25)26)19(22-12-21-18)23-7-5-4-6-8-23/h9-10,12H,4-8,11H2,1-3H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.522 kcal/mol

Physical Properties
Molecular Weight: 403.439 g/mol	logS: -4.09755	SlogP: 3.2794	Reactive groups: 0

Topological Properties
Globularity: 0.0650808	Sterimol/B1: 2.35095	Sterimol/B2: 3.41504	Sterimol/B3: 5.67478
Sterimol/B4: 9.50784	Sterimol/L: 19.3575

Surface and Volume Properties
Accessible surface: 694.925	Positive charged surface: 552.571	Negative charged surface: 142.354	Volume: 374.5
Hydrophobic surface: 531.964	Hydrophilic surface: 162.961

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.