MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02108259

Type: Neutral
Formula: C₁₈H₂₁N₅S

SMILES:

S(C)c1nc(NC2CCCCC2)c2c(n1)n(nc2)-c1ccccc1

InChI:

InChI=1/C18H21N5S/c1-24-18-21-16(20-13-8-4-2-5-9-13)15-12-19-23(17(15)22-18)14-10-6-3-7-11-14/h3,6-7,10-13H,2,4-5,8-9H2,1H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.765 kcal/mol

Physical Properties
Molecular Weight: 339.467 g/mol	logS: -6.25483	SlogP: 4.282	Reactive groups: 0

Topological Properties
Globularity: 0.0382481	Sterimol/B1: 2.50092	Sterimol/B2: 2.54745	Sterimol/B3: 4.01907
Sterimol/B4: 8.37409	Sterimol/L: 17.7498

Surface and Volume Properties
Accessible surface: 597.215	Positive charged surface: 390.23	Negative charged surface: 201.852	Volume: 328.375
Hydrophobic surface: 506.481	Hydrophilic surface: 90.734

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

Ions/Tautomers related molecules: no related molecules available.