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MMsINC code: MMs00485463

Type: Ionized
Formula: C₁₄H₂₇N₄O₄+

SMILES:

O=C([O-])C1N(CCC1)C(=O)C(NC(=O)C([NH3+])CCCC[NH3+])C

InChI:

InChI=1/C14H26N4O4/c1-9(17-12(19)10(16)5-2-3-7-15)13(20)18-8-4-6-11(18)14(21)22/h9-11H,2-8,15-16H2,1H3,(H,17,19)(H,21,22)/p+1/t9-,10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4744 kcal/mol

Physical Properties
Molecular Weight: 315.394 g/mol	logS: -0.90482	SlogP: -3.7453	Reactive groups: 0

Topological Properties
Globularity: 0.0724359	Sterimol/B1: 2.97647	Sterimol/B2: 3.71274	Sterimol/B3: 4.38702
Sterimol/B4: 7.33202	Sterimol/L: 15.4592

Surface and Volume Properties
Accessible surface: 598.261	Positive charged surface: 455.362	Negative charged surface: 142.899	Volume: 311.5
Hydrophobic surface: 310.489	Hydrophilic surface: 287.772

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 2
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: 1

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Parent related molecule:

MMs00485462
BACHEM-ZINC04899894