MMsINC Database Search


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

MMsINC code: MMs02558988

Type: Neutral
Formula: C₁₉H₂₁N₃S

SMILES:

s1cc(c2c1ncnc2N1CCCCCC1)-c1ccc(cc1)C

InChI:

InChI=1/C19H21N3S/c1-14-6-8-15(9-7-14)16-12-23-19-17(16)18(20-13-21-19)22-10-4-2-3-5-11-22/h6-9,12-13H,2-5,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.483 kcal/mol

Physical Properties
Molecular Weight: 323.464 g/mol	logS: -6.64756	SlogP: 5.04712	Reactive groups: 0

Topological Properties
Globularity: 0.192199	Sterimol/B1: 3.31122	Sterimol/B2: 4.21643	Sterimol/B3: 4.70992
Sterimol/B4: 6.30797	Sterimol/L: 13.1715

Surface and Volume Properties
Accessible surface: 499.167	Positive charged surface: 334.697	Negative charged surface: 161.977	Volume: 312.25
Hydrophobic surface: 422.584	Hydrophilic surface: 76.583

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.