MMsINC Database Search


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MMsINC code: MMs02507049

Type: Ionized
Formula: C₁₆H₂₈N₄O₅-2

SMILES:

O1CCN2CCN(CCN(CCN(CC2)CC(=O)[O-])CC1)CC(=O)[O-]

InChI:

InChI=1/C16H30N4O5/c21-15(22)13-19-5-1-17-2-6-20(14-16(23)24)8-4-18(3-7-19)10-12-25-11-9-17/h1-14H2,(H,21,22)(H,23,24)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=184.307 kcal/mol

Physical Properties
Molecular Weight: 356.423 g/mol	logS: -0.135	SlogP: -4.262	Reactive groups: 0

Topological Properties
Globularity: 0.46297	Sterimol/B1: 2.58939	Sterimol/B2: 5.74343	Sterimol/B3: 5.84969
Sterimol/B4: 6.27876	Sterimol/L: 12.6182

Surface and Volume Properties
Accessible surface: 547.019	Positive charged surface: 392.655	Negative charged surface: 154.364	Volume: 339.75
Hydrophobic surface: 351.099	Hydrophilic surface: 195.92

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 4	Basic groups: 0
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: 0

search links for this molecule:

Parent related molecule:

MMs02507048
NCID-ZINC05847489