MMsINC Database Search


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MMsINC code: MMs03436649

Type: Neutral
Formula: C₁₆H₂₆N₄O+2

SMILES:

OCC[NH+]1CCN(CC1)Cc1[n+](c2c([nH]1)cccc2)CC

InChI:

InChI=1/C16H24N4O/c1-2-20-15-6-4-3-5-14(15)17-16(20)13-19-9-7-18(8-10-19)11-12-21/h3-6,21H,2,7-13H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2842 kcal/mol

Physical Properties
Molecular Weight: 290.411 g/mol	logS: -1.52448	SlogP: -0.2991	Reactive groups: 0

Topological Properties
Globularity: 0.112416	Sterimol/B1: 2.54379	Sterimol/B2: 2.5448	Sterimol/B3: 5.05653
Sterimol/B4: 7.13372	Sterimol/L: 16.1225

Surface and Volume Properties
Accessible surface: 547.01	Positive charged surface: 445.279	Negative charged surface: 101.732	Volume: 307.875
Hydrophobic surface: 412.904	Hydrophilic surface: 134.106

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 3
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.