MMsINC Database Search


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

MMsINC code: MMs00247238

Type: Neutral
Formula: C₂₁H₂₅N₅OS

SMILES:

S(CC(=O)NC(CC)C)c1nnc(n1-c1cc(cc(c1)C)C)-c1ncccc1

InChI:

InChI=1/C21H25N5OS/c1-5-16(4)23-19(27)13-28-21-25-24-20(18-8-6-7-9-22-18)26(21)17-11-14(2)10-15(3)12-17/h6-12,16H,5,13H2,1-4H3,(H,23,27)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3657 kcal/mol

Physical Properties
Molecular Weight: 395.531 g/mol	logS: -6.69731	SlogP: 3.95294	Reactive groups: 0

Topological Properties
Globularity: 0.0785858	Sterimol/B1: 3.07493	Sterimol/B2: 5.30059	Sterimol/B3: 5.8129
Sterimol/B4: 7.27295	Sterimol/L: 18.5645

Surface and Volume Properties
Accessible surface: 702.175	Positive charged surface: 448.665	Negative charged surface: 253.51	Volume: 388.125
Hydrophobic surface: 551.645	Hydrophilic surface: 150.53

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.