MMsINC Database Search


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MMsINC code: MMs03917519

Type: Ionized
Formula: C₁₄H₃₂N₄O₂+2

SMILES:

O=C(NCCNC(=O)C([NH+](C)C)CC)C([NH+](C)C)CC

InChI:

InChI=1/C14H30N4O2/c1-7-11(17(3)4)13(19)15-9-10-16-14(20)12(8-2)18(5)6/h11-12H,7-10H2,1-6H3,(H,15,19)(H,16,20)/p+2/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1092 kcal/mol

Physical Properties
Molecular Weight: 288.436 g/mol	logS: -0.74064	SlogP: -2.935	Reactive groups: 0

Topological Properties
Globularity: 0.0679565	Sterimol/B1: 2.37657	Sterimol/B2: 2.53945	Sterimol/B3: 5.69224
Sterimol/B4: 5.78203	Sterimol/L: 17.0466

Surface and Volume Properties
Accessible surface: 611.751	Positive charged surface: 528.004	Negative charged surface: 83.7467	Volume: 322.75
Hydrophobic surface: 418.109	Hydrophilic surface: 193.642

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:

MMs03917518
SIAL-ZINC04530305