MMsINC Database Search


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MMsINC code: MMs01779283

Type: Neutral
Formula: C₁₆H₂₀N₄O₂+2

SMILES:

O=C(NCCNC(=O)c1cc[n+](cc1)C)c1cc[n+](cc1)C

InChI:

InChI=1/C16H18N4O2/c1-19-9-3-13(4-10-19)15(21)17-7-8-18-16(22)14-5-11-20(2)12-6-14/h3-6,9-12H,7-8H2,1-2H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0292 kcal/mol

Physical Properties
Molecular Weight: 300.362 g/mol	logS: -0.69444	SlogP: 0.2138	Reactive groups: 0

Topological Properties
Globularity: 0.00493912	Sterimol/B1: 2.37708	Sterimol/B2: 2.51315	Sterimol/B3: 3.47991
Sterimol/B4: 4.73681	Sterimol/L: 20.7421

Surface and Volume Properties
Accessible surface: 592.236	Positive charged surface: 473.358	Negative charged surface: 118.878	Volume: 299.875
Hydrophobic surface: 383.95	Hydrophilic surface: 208.286

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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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Ions/Tautomers related molecules: no related molecules available.