MMsINC Database Search


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MMsINC code: MMs02614049

Type: Neutral
Formula: C₁₅H₂₀N₄OS

SMILES:

s1cccc1-c1cnc(nc1)NCCCN1CCOCC1

InChI:

InChI=1/C15H20N4OS/c1-3-14(21-10-1)13-11-17-15(18-12-13)16-4-2-5-19-6-8-20-9-7-19/h1,3,10-12H,2,4-9H2,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.9017 kcal/mol

Physical Properties
Molecular Weight: 304.418 g/mol	logS: -3.12601	SlogP: 2.3393	Reactive groups: 0

Topological Properties
Globularity: 0.0178925	Sterimol/B1: 2.48946	Sterimol/B2: 2.95996	Sterimol/B3: 3.2638
Sterimol/B4: 4.98337	Sterimol/L: 19.8136

Surface and Volume Properties
Accessible surface: 571.304	Positive charged surface: 423.799	Negative charged surface: 147.505	Volume: 292.625
Hydrophobic surface: 497.683	Hydrophilic surface: 73.621

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

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Ions/Tautomers related molecules

MMs02614050
PEAKDALE-ZINC01736352