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BACHEM-ZINC04899673

MMsINC code: MMs00485182

Type: Ionized
Formula: C₁₇H₂₇N₄O₅+

SMILES:

O(C(C)(C)C)C(=O)NCCCCC([NH3+])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)/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4579 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 367.426 g/mol	logS: -3.8805	SlogP: 1.8388	Reactive groups: 0

Topological Properties
Globularity: 0.0448568	Sterimol/B1: 2.08391	Sterimol/B2: 4.10751	Sterimol/B3: 5.48992
Sterimol/B4: 7.03504	Sterimol/L: 20.9966

Surface and Volume Properties
Accessible surface: 689.664	Positive charged surface: 452.819	Negative charged surface: 236.845	Volume: 356.125
Hydrophobic surface: 419.183	Hydrophilic surface: 270.481

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00485181
BACHEM-ZINC04899673