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MMsINC code: MMs00485181

Type: Neutral
Formula: C₁₇H₂₆N₄O₅

SMILES:

O(C(C)(C)C)C(=O)NCCCCC(N)C(=O)Nc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C17H26N4O5/c1-17(2,3)26-16(23)19-11-5-4-6-14(18)15(22)20-12-7-9-13(10-8-12)21(24)25/h7-10,14H,4-6,11,18H2,1-3H3,(H,19,23)(H,20,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2551 kcal/mol

Physical Properties
Molecular Weight: 366.418 g/mol	logS: -3.90489	SlogP: 2.5556	Reactive groups: 0

Topological Properties
Globularity: 0.023848	Sterimol/B1: 2.69769	Sterimol/B2: 4.00787	Sterimol/B3: 4.43856
Sterimol/B4: 5.44263	Sterimol/L: 22.5084

Surface and Volume Properties
Accessible surface: 678.886	Positive charged surface: 419.491	Negative charged surface: 259.395	Volume: 346.25
Hydrophobic surface: 405.82	Hydrophilic surface: 273.066

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs00485182
BACHEM-ZINC04899673