MMsINC Database Search


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MMsINC code: MMs02332229

Type: Tautomer
Formula: C₁₇H₂₀N₄S

SMILES:

S=C(N(C)c1nccc(N2CCCC2)c1)Nc1ccccc1

InChI:

InChI=1/C17H20N4S/c1-20(17(22)19-14-7-3-2-4-8-14)16-13-15(9-10-18-16)21-11-5-6-12-21/h2-4,7-10,13H,5-6,11-12H2,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=189.956 kcal/mol

Physical Properties
Molecular Weight: 312.441 g/mol	logS: -4.13255	SlogP: 3.515	Reactive groups: 0

Topological Properties
Globularity: 0.02855	Sterimol/B1: 1.99621	Sterimol/B2: 2.52964	Sterimol/B3: 3.81398
Sterimol/B4: 6.96479	Sterimol/L: 17.7108

Surface and Volume Properties
Accessible surface: 557.789	Positive charged surface: 391.611	Negative charged surface: 166.178	Volume: 303.25
Hydrophobic surface: 480.466	Hydrophilic surface: 77.323

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:

MMs02332228
NCID-ZINC01703080