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MMsINC code: MMs00693717

Type: Ionized
Formula: C₁₆H₂₅N₆O₄+

SMILES:

O1CCN(CC1)c1nc2N(C)C(=O)NC(=O)c2n1CC[NH+]1CCOCC1

InChI:

InChI=1/C16H24N6O4/c1-19-13-12(14(23)18-16(19)24)22(3-2-20-4-8-25-9-5-20)15(17-13)21-6-10-26-11-7-21/h2-11H2,1H3,(H,18,23,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.3202 kcal/mol

Physical Properties
Molecular Weight: 365.414 g/mol	logS: -1.77993	SlogP: -1.7992	Reactive groups: 0

Topological Properties
Globularity: 0.125482	Sterimol/B1: 2.96239	Sterimol/B2: 4.21912	Sterimol/B3: 4.36034
Sterimol/B4: 8.84319	Sterimol/L: 14.1397

Surface and Volume Properties
Accessible surface: 589.724	Positive charged surface: 505.512	Negative charged surface: 84.2123	Volume: 337.375
Hydrophobic surface: 407.629	Hydrophilic surface: 182.095

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00693716
CHEMBRIDGE-ZINC01275781