MMsINC Database Search


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MMsINC code: MMs00426242

Type: Ionized
Formula: C₁₆H₂₈N₄O+2

SMILES:

O=C1N(c2cc(ccc2N1C)C[NH2+]CC[NH+](CC)CC)C

InChI:

InChI=1/C16H26N4O/c1-5-20(6-2)10-9-17-12-13-7-8-14-15(11-13)19(4)16(21)18(14)3/h7-8,11,17H,5-6,9-10,12H2,1-4H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1055 kcal/mol

Physical Properties
Molecular Weight: 292.427 g/mol	logS: -1.6386	SlogP: -0.0529	Reactive groups: 0

Topological Properties
Globularity: 0.0388031	Sterimol/B1: 2.14193	Sterimol/B2: 3.13718	Sterimol/B3: 4.05621
Sterimol/B4: 7.09615	Sterimol/L: 17.477

Surface and Volume Properties
Accessible surface: 607.718	Positive charged surface: 492.194	Negative charged surface: 115.524	Volume: 317.375
Hydrophobic surface: 470.641	Hydrophilic surface: 137.077

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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:

MMs00426241
ASINEX-ZINC04993761