MMsINC Database Search


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MMsINC code: MMs02199504

Type: Neutral
Formula: C₁₆H₂₀N₄O₂+2

SMILES:

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

InChI:

InChI=1/C16H18N4O2/c21-17-13-15-7-1-3-9-19(15)11-5-6-12-20-10-4-2-8-16(20)14-18-22/h1-4,7-10,13-14H,5-6,11-12H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.522 kcal/mol

Physical Properties
Molecular Weight: 300.362 g/mol	logS: -0.75422	SlogP: 1.891	Reactive groups: 0

Topological Properties
Globularity: 0.0343203	Sterimol/B1: 2.65399	Sterimol/B2: 3.43952	Sterimol/B3: 3.61267
Sterimol/B4: 6.85238	Sterimol/L: 16.3287

Surface and Volume Properties
Accessible surface: 574.801	Positive charged surface: 382.126	Negative charged surface: 192.675	Volume: 300.625
Hydrophobic surface: 350.587	Hydrophilic surface: 224.214

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.