MMsINC Database Search


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

MMsINC code: MMs02045244

Type: Neutral
Formula: C₂₁H₂₅N₅OS

SMILES:

S(CC(=O)N1CCC(CC1)C)c1ncnc2n(ncc12)-c1ccc(cc1C)C

InChI:

InChI=1/C21H25N5OS/c1-14-6-8-25(9-7-14)19(27)12-28-21-17-11-24-26(20(17)22-13-23-21)18-5-4-15(2)10-16(18)3/h4-5,10-11,13-14H,6-9,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4233 kcal/mol

Physical Properties
Molecular Weight: 395.531 g/mol	logS: -6.35583	SlogP: 3.78294	Reactive groups: 0

Topological Properties
Globularity: 0.0301888	Sterimol/B1: 2.76583	Sterimol/B2: 3.60645	Sterimol/B3: 3.68694
Sterimol/B4: 6.05705	Sterimol/L: 21.8683

Surface and Volume Properties
Accessible surface: 683.248	Positive charged surface: 476.501	Negative charged surface: 202.393	Volume: 385.375
Hydrophobic surface: 543.167	Hydrophilic surface: 140.081

Pharmacophoric Properties
Hydrogen bond donors: 0	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.