MMsINC Database Search


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

MMsINC code: MMs00318547

Type: Neutral
Formula: C₁₅H₂₃N₃S

SMILES:

S=C(NCCCC)N1CCN(CC1)c1ccccc1

InChI:

InChI=1/C15H23N3S/c1-2-3-9-16-15(19)18-12-10-17(11-13-18)14-7-5-4-6-8-14/h4-8H,2-3,9-13H2,1H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.735 kcal/mol

Physical Properties
Molecular Weight: 277.436 g/mol	logS: -3.86671	SlogP: 2.4832	Reactive groups: 0

Topological Properties
Globularity: 0.0538574	Sterimol/B1: 2.82668	Sterimol/B2: 3.17139	Sterimol/B3: 4.3899
Sterimol/B4: 6.83213	Sterimol/L: 17.7223

Surface and Volume Properties
Accessible surface: 548.383	Positive charged surface: 377.682	Negative charged surface: 170.701	Volume: 289
Hydrophobic surface: 443.987	Hydrophilic surface: 104.396

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