MMsINC Database Search


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

MMsINC code: MMs01353079

Type: Neutral
Formula: C₁₉H₂₅N₃O₂S

SMILES:

s1cccc1CC(=O)Nc1ccc(cc1)C(=O)NCCN(CC)CC

InChI:

InChI=1/C19H25N3O2S/c1-3-22(4-2)12-11-20-19(24)15-7-9-16(10-8-15)21-18(23)14-17-6-5-13-25-17/h5-10,13H,3-4,11-12,14H2,1-2H3,(H,20,24)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2134 kcal/mol

Physical Properties
Molecular Weight: 359.494 g/mol	logS: -3.92145	SlogP: 3.00087	Reactive groups: 0

Topological Properties
Globularity: 0.0250682	Sterimol/B1: 2.23883	Sterimol/B2: 2.95675	Sterimol/B3: 4.21359
Sterimol/B4: 6.45189	Sterimol/L: 21.1404

Surface and Volume Properties
Accessible surface: 678.694	Positive charged surface: 423.952	Negative charged surface: 254.741	Volume: 358.375
Hydrophobic surface: 551.092	Hydrophilic surface: 127.602

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01353080
ENAMINE-ZINC03290647