MMsINC Database Search


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

MMsINC code: MMs02029443

Type: Neutral
Formula: C₁₉H₂₅N₃O₂S

SMILES:

S(CC(=O)NC1CCCCC1)c1nccn1Cc1ccc(OC)cc1

InChI:

InChI=1/C19H25N3O2S/c1-24-17-9-7-15(8-10-17)13-22-12-11-20-19(22)25-14-18(23)21-16-5-3-2-4-6-16/h7-12,16H,2-6,13-14H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5456 kcal/mol

Physical Properties
Molecular Weight: 359.494 g/mol	logS: -4.96824	SlogP: 3.7474	Reactive groups: 0

Topological Properties
Globularity: 0.0388508	Sterimol/B1: 2.37853	Sterimol/B2: 2.98971	Sterimol/B3: 4.27446
Sterimol/B4: 10.4246	Sterimol/L: 17.6339

Surface and Volume Properties
Accessible surface: 660.345	Positive charged surface: 495.55	Negative charged surface: 164.796	Volume: 354.5
Hydrophobic surface: 548.647	Hydrophilic surface: 111.698

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.