MMsINC Database Search


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

MMsINC code: MMs00701908

Type: Neutral
Formula: C₂₁H₂₀N₄OS

SMILES:

s1c(ccc1C)-c1nc2c(cccc2)c(c1)C(=O)NCCCn1ccnc1

InChI:

InChI=1/C21H20N4OS/c1-15-7-8-20(27-15)19-13-17(16-5-2-3-6-18(16)24-19)21(26)23-9-4-11-25-12-10-22-14-25/h2-3,5-8,10,12-14H,4,9,11H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6458 kcal/mol

Physical Properties
Molecular Weight: 376.484 g/mol	logS: -4.94501	SlogP: 4.55472	Reactive groups: 0

Topological Properties
Globularity: 0.0239039	Sterimol/B1: 1.99752	Sterimol/B2: 3.45389	Sterimol/B3: 3.74195
Sterimol/B4: 12.9126	Sterimol/L: 16.6323

Surface and Volume Properties
Accessible surface: 669.354	Positive charged surface: 418.58	Negative charged surface: 245.182	Volume: 362.5
Hydrophobic surface: 577.751	Hydrophilic surface: 91.603

Pharmacophoric Properties
Hydrogen bond donors: 1	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.