MMsINC Database Search


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MMsINC code: MMs02246552

Type: Tautomer
Formula: C₁₄H₂₁N₃S

SMILES:

s1c2c(nc1NCCCN(CC)CC)cccc2

InChI:

InChI=1/C14H21N3S/c1-3-17(4-2)11-7-10-15-14-16-12-8-5-6-9-13(12)18-14/h5-6,8-9H,3-4,7,10-11H2,1-2H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.4107 kcal/mol

Physical Properties
Molecular Weight: 263.409 g/mol	logS: -3.22227	SlogP: 3.4401	Reactive groups: 0

Topological Properties
Globularity: 0.030645	Sterimol/B1: 2.25216	Sterimol/B2: 2.46107	Sterimol/B3: 4.25245
Sterimol/B4: 6.31684	Sterimol/L: 17.1485

Surface and Volume Properties
Accessible surface: 540.298	Positive charged surface: 366.029	Negative charged surface: 174.27	Volume: 272.875
Hydrophobic surface: 434.854	Hydrophilic surface: 105.444

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

search links for this molecule:

Parent related molecule:

MMs02246551
NCID-ZINC01592003