MMsINC Database Search


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MMsINC code: MMs03212550

Type: Neutral
Formula: C₁₇H₁₉N₃S

SMILES:

s1cccc1C1=NCC2N(CCN(C2)C)c2c1cccc2

InChI:

InChI=1/C17H19N3S/c1-19-8-9-20-13(12-19)11-18-17(16-7-4-10-21-16)14-5-2-3-6-15(14)20/h2-7,10,13H,8-9,11-12H2,1H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=233.915 kcal/mol

Physical Properties
Molecular Weight: 297.426 g/mol	logS: -3.48211	SlogP: 2.7195	Reactive groups: 0

Topological Properties
Globularity: 0.0494444	Sterimol/B1: 2.33919	Sterimol/B2: 3.15533	Sterimol/B3: 4.03763
Sterimol/B4: 7.1373	Sterimol/L: 15.3389

Surface and Volume Properties
Accessible surface: 513.678	Positive charged surface: 350.211	Negative charged surface: 163.467	Volume: 287.375
Hydrophobic surface: 493.79	Hydrophilic surface: 19.888

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

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

MMs03212551
PUBCHEM-ZINC05140859