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MMsINC code: MMs02236611

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9 kcal/mol

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

Topological Properties
Globularity: 0.0808401	Sterimol/B1: 3.99577	Sterimol/B2: 4.30885	Sterimol/B3: 4.53503
Sterimol/B4: 5.04131	Sterimol/L: 15.2408

Surface and Volume Properties
Accessible surface: 548.292	Positive charged surface: 455.863	Negative charged surface: 92.4291	Volume: 266.5
Hydrophobic surface: 255.439	Hydrophilic surface: 292.853

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:

MMs02236610
NCID-ZINC01578630