MMsINC Database Search


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

MMsINC code: MMs01173572

Type: Neutral
Formula: C₁₉H₂₆N₂OS

SMILES:

s1cccc1CN(Cc1ccccc1)C(=O)CNCC(CC)C

InChI:

InChI=1/C19H26N2OS/c1-3-16(2)12-20-13-19(22)21(15-18-10-7-11-23-18)14-17-8-5-4-6-9-17/h4-11,16,20H,3,12-15H2,1-2H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4433 kcal/mol

Physical Properties
Molecular Weight: 330.496 g/mol	logS: -4.0125	SlogP: 4.4454	Reactive groups: 0

Topological Properties
Globularity: 0.0699579	Sterimol/B1: 3.01597	Sterimol/B2: 3.97192	Sterimol/B3: 4.94714
Sterimol/B4: 8.60264	Sterimol/L: 16.4029

Surface and Volume Properties
Accessible surface: 620.467	Positive charged surface: 378.241	Negative charged surface: 242.226	Volume: 345.875
Hydrophobic surface: 532.22	Hydrophilic surface: 88.247

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.