MMsINC Database Search


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MMsINC code: MMs02236613

Type: Ionized
Formula: C₁₂H₂₆N₄O₂+2

SMILES:

O=C1NC(CCCC[NH3+])C(=O)NC1CCCC[NH3+]

InChI:

InChI=1/C12H24N4O2/c13-7-3-1-5-9-11(17)16-10(12(18)15-9)6-2-4-8-14/h9-10H,1-8,13-14H2,(H,15,18)(H,16,17)/p+2/t9-,10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.8267 kcal/mol

Physical Properties
Molecular Weight: 258.366 g/mol	logS: -0.62908	SlogP: -2.206	Reactive groups: 0

Topological Properties
Globularity: 0.0598053	Sterimol/B1: 3.98271	Sterimol/B2: 4.1393	Sterimol/B3: 4.35057
Sterimol/B4: 4.84335	Sterimol/L: 17.2967

Surface and Volume Properties
Accessible surface: 544.365	Positive charged surface: 456.244	Negative charged surface: 88.1212	Volume: 266.5
Hydrophobic surface: 257.494	Hydrophilic surface: 286.871

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
Chiral centers: 2

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

search links for this molecule:

Parent related molecule:

MMs02236612
NCID-ZINC01578631