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BACHEM-ZINC04899795

MMsINC code: MMs00485343

Type: Ionized
Formula: C₁₆H₂₆N₅O₄+

SMILES:

O=C(NC(Cc1[nH+]c[nH]c1)C(=O)NC(C(C)C)C(=O)[O-])C1[NH2+]CCC1

InChI:

InChI=1/C16H25N5O4/c1-9(2)13(16(24)25)21-15(23)12(6-10-7-17-8-19-10)20-14(22)11-4-3-5-18-11/h7-9,11-13,18H,3-6H2,1-2H3,(H,17,19)(H,20,22)(H,21,23)(H,24,25)/p+1/t11-,12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.4223 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 352.415 g/mol	logS: -1.77977	SlogP: -3.52743	Reactive groups: 0

Topological Properties
Globularity: 0.0950518	Sterimol/B1: 2.26707	Sterimol/B2: 3.35385	Sterimol/B3: 3.88067
Sterimol/B4: 9.65451	Sterimol/L: 15.5258

Surface and Volume Properties
Accessible surface: 595.741	Positive charged surface: 465.042	Negative charged surface: 130.699	Volume: 334.5
Hydrophobic surface: 334.534	Hydrophilic surface: 261.207

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 3
Chiral centers: 3

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 0

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Parent related molecule:

MMs00485342
BACHEM-ZINC04899795