MMsINC Database Search


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MMsINC code: MMs00771190

Type: Neutral
Formula: C₁₅H₂₃N₄S+

SMILES:

S=C(NC1CCCC1)N1CCN(CC1)c1[nH+]cccc1

InChI:

InChI=1/C15H22N4S/c20-15(17-13-5-1-2-6-13)19-11-9-18(10-12-19)14-7-3-4-8-16-14/h3-4,7-8,13H,1-2,5-6,9-12H2,(H,17,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2065 kcal/mol

Physical Properties
Molecular Weight: 291.443 g/mol	logS: -2.80716	SlogP: 1.4398	Reactive groups: 0

Topological Properties
Globularity: 0.0561807	Sterimol/B1: 2.46068	Sterimol/B2: 3.18763	Sterimol/B3: 3.88741
Sterimol/B4: 7.10052	Sterimol/L: 17.0943

Surface and Volume Properties
Accessible surface: 551.198	Positive charged surface: 414.462	Negative charged surface: 136.736	Volume: 298
Hydrophobic surface: 431.655	Hydrophilic surface: 119.543

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

MMs00771191
CHEMBRIDGE-ZINC04546841