MMsINC Database Search


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

MMsINC code: MMs00607381

Type: Neutral
Formula: C₁₅H₂₁N₃O₂S

SMILES:

S=C(Nc1ccc(cc1)C)N1CCN(CC1)C(OCC)=O

InChI:

InChI=1/C15H21N3O2S/c1-3-20-15(19)18-10-8-17(9-11-18)14(21)16-13-6-4-12(2)5-7-13/h4-7H,3,8-11H2,1-2H3,(H,16,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9572 kcal/mol

Physical Properties
Molecular Weight: 307.418 g/mol	logS: -3.86915	SlogP: 2.46592	Reactive groups: 0

Topological Properties
Globularity: 0.0979241	Sterimol/B1: 2.10099	Sterimol/B2: 3.68132	Sterimol/B3: 4.10526
Sterimol/B4: 9.18621	Sterimol/L: 15.503

Surface and Volume Properties
Accessible surface: 569.327	Positive charged surface: 381.393	Negative charged surface: 187.934	Volume: 297.625
Hydrophobic surface: 428.426	Hydrophilic surface: 140.901

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

Ions/Tautomers related molecules: no related molecules available.