MMsINC Database Search


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

MMsINC code: MMs01977771

Type: Neutral
Formula: C₁₉H₂₀N₂OS

SMILES:

S(Cc1ccc(cc1)C)C1=NCCN1C(=O)Cc1ccccc1

InChI:

InChI=1/C19H20N2OS/c1-15-7-9-17(10-8-15)14-23-19-20-11-12-21(19)18(22)13-16-5-3-2-4-6-16/h2-10H,11-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9627 kcal/mol

Physical Properties
Molecular Weight: 324.448 g/mol	logS: -5.40707	SlogP: 3.93549	Reactive groups: 0

Topological Properties
Globularity: 0.0905865	Sterimol/B1: 3.6172	Sterimol/B2: 3.6179	Sterimol/B3: 3.62004
Sterimol/B4: 8.72632	Sterimol/L: 15.7455

Surface and Volume Properties
Accessible surface: 608.92	Positive charged surface: 388.426	Negative charged surface: 220.494	Volume: 324.125
Hydrophobic surface: 546.721	Hydrophilic surface: 62.199

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.