MMsINC Database Search


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

MMsINC code: MMs01154752

Type: Neutral
Formula: C₂₀H₂₇N₃O₂S

SMILES:

s1cccc1CN(Cc1ccccc1)C(=O)CNCCN1CCOCC1

InChI:

InChI=1/C20H27N3O2S/c24-20(15-21-8-9-22-10-12-25-13-11-22)23(17-19-7-4-14-26-19)16-18-5-2-1-3-6-18/h1-7,14,21H,8-13,15-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.1682 kcal/mol

Physical Properties
Molecular Weight: 373.521 g/mol	logS: -2.9559	SlogP: 2.7315	Reactive groups: 0

Topological Properties
Globularity: 0.0479883	Sterimol/B1: 2.64908	Sterimol/B2: 2.75093	Sterimol/B3: 4.2839
Sterimol/B4: 10.8522	Sterimol/L: 17.4612

Surface and Volume Properties
Accessible surface: 666.904	Positive charged surface: 449.957	Negative charged surface: 216.948	Volume: 373
Hydrophobic surface: 597.816	Hydrophilic surface: 69.088

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs01154753
COMGENEX-ZINC04717092