MMsINC Database Search


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MMsINC code: MMs01670600

Type: Tautomer
Formula: C₁₆H₂₅N₃S

SMILES:

S=C(NC1CCN(CC1)C(C)C)NCc1ccccc1

InChI:

InChI=1/C16H25N3S/c1-13(2)19-10-8-15(9-11-19)18-16(20)17-12-14-6-4-3-5-7-14/h3-7,13,15H,8-12H2,1-2H3,(H2,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.595 kcal/mol

Physical Properties
Molecular Weight: 291.463 g/mol	logS: -3.69356	SlogP: 2.7899	Reactive groups: 1

Topological Properties
Globularity: 0.0418818	Sterimol/B1: 2.23499	Sterimol/B2: 2.96735	Sterimol/B3: 4.84356
Sterimol/B4: 5.42815	Sterimol/L: 18.4567

Surface and Volume Properties
Accessible surface: 574.861	Positive charged surface: 390.663	Negative charged surface: 184.198	Volume: 304.875
Hydrophobic surface: 442.455	Hydrophilic surface: 132.406

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01670599
ENAMINE-ZINC06549401