MMsINC Database Search


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

MMsINC code: MMs01196154

Type: Neutral
Formula: C₁₈H₂₀N₄OS

SMILES:

s1ccnc1CN(C(=O)c1nn(C)c(c1)C)CCc1ccccc1

InChI:

InChI=1/C18H20N4OS/c1-14-12-16(20-21(14)2)18(23)22(13-17-19-9-11-24-17)10-8-15-6-4-3-5-7-15/h3-7,9,11-12H,8,10,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4646 kcal/mol

Physical Properties
Molecular Weight: 340.451 g/mol	logS: -2.5201	SlogP: 3.69569	Reactive groups: 0

Topological Properties
Globularity: 0.133857	Sterimol/B1: 2.35943	Sterimol/B2: 3.80361	Sterimol/B3: 3.87022
Sterimol/B4: 11.5013	Sterimol/L: 13.7458

Surface and Volume Properties
Accessible surface: 580.265	Positive charged surface: 357.215	Negative charged surface: 223.05	Volume: 330.75
Hydrophobic surface: 524.617	Hydrophilic surface: 55.648

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.