MMsINC Database Search


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MMsINC code: MMs01681459

Type: Neutral
Formula: C₁₃H₂₁N₄O+

SMILES:

O=C(NC)CN1CCN(CC1)c1[n+](cccc1)C

InChI:

InChI=1/C13H20N4O/c1-14-12(18)11-16-7-9-17(10-8-16)13-5-3-4-6-15(13)2/h3-6H,7-11H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.491 kcal/mol

Physical Properties
Molecular Weight: 249.338 g/mol	logS: -0.45433	SlogP: -0.2617	Reactive groups: 0

Topological Properties
Globularity: 0.0861281	Sterimol/B1: 2.584	Sterimol/B2: 3.60718	Sterimol/B3: 4.64056
Sterimol/B4: 4.92877	Sterimol/L: 16.1696

Surface and Volume Properties
Accessible surface: 497.152	Positive charged surface: 425.626	Negative charged surface: 71.5265	Volume: 255.875
Hydrophobic surface: 396.416	Hydrophilic surface: 100.736

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01681460
ENAMINE-ZINC06590291