MMsINC Database Search


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MMsINC code: MMs01861243

Type: Neutral
Formula: C₁₆H₂₀N₄O₂+2

SMILES:

O=C(NCCNC(=O)c1ccc[n+](c1)C)c1ccc[n+](c1)C

InChI:

InChI=1/C16H18N4O2/c1-19-9-3-5-13(11-19)15(21)17-7-8-18-16(22)14-6-4-10-20(2)12-14/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)=76.8948 kcal/mol

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

Topological Properties
Globularity: 0.00516399	Sterimol/B1: 2.37741	Sterimol/B2: 2.51318	Sterimol/B3: 3.42679
Sterimol/B4: 5.54953	Sterimol/L: 20.2945

Surface and Volume Properties
Accessible surface: 589.891	Positive charged surface: 468.03	Negative charged surface: 121.86	Volume: 299.625
Hydrophobic surface: 388.258	Hydrophilic surface: 201.633

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.