MMsINC Database Search


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

MMsINC code: MMs01191533

Type: Neutral
Formula: C₂₂H₂₅N₅OS

SMILES:

S(Cc1ccc(cc1)C(=O)NCc1ncccc1)c1nc(cc(n1)N(C)C)CC

InChI:

InChI=1/C22H25N5OS/c1-4-18-13-20(27(2)3)26-22(25-18)29-15-16-8-10-17(11-9-16)21(28)24-14-19-7-5-6-12-23-19/h5-13H,4,14-15H2,1-3H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5992 kcal/mol

Physical Properties
Molecular Weight: 407.542 g/mol	logS: -5.24142	SlogP: 4.25507	Reactive groups: 0

Topological Properties
Globularity: 0.0592118	Sterimol/B1: 2.28252	Sterimol/B2: 4.86837	Sterimol/B3: 4.8972
Sterimol/B4: 9.20789	Sterimol/L: 20.279

Surface and Volume Properties
Accessible surface: 740.646	Positive charged surface: 508.549	Negative charged surface: 232.096	Volume: 399.875
Hydrophobic surface: 594.539	Hydrophilic surface: 146.107

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: no related molecules available.