MMsINC Database Search


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MMsINC code: MMs00283757

Type: Neutral
Formula: C₁₈H₂₄N₄O₂+2

SMILES:

O\N=C\c1[n+](cccc1)CCCCCC[n+]1ccccc1\C=N\O

InChI:

InChI=1/C18H22N4O2/c23-19-15-17-9-3-7-13-21(17)11-5-1-2-6-12-22-14-8-4-10-18(22)16-20-24/h3-4,7-10,13-16H,1-2,5-6,11-12H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.053 kcal/mol

Physical Properties
Molecular Weight: 328.416 g/mol	logS: -1.15776	SlogP: 2.6712	Reactive groups: 0

Topological Properties
Globularity: 0.0303386	Sterimol/B1: 2.58871	Sterimol/B2: 3.61265	Sterimol/B3: 3.76942
Sterimol/B4: 6.8522	Sterimol/L: 18.6105

Surface and Volume Properties
Accessible surface: 643.521	Positive charged surface: 440.409	Negative charged surface: 203.112	Volume: 332.5
Hydrophobic surface: 415.749	Hydrophilic surface: 227.772

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.