MMsINC Database Search


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

MMsINC code: MMs03118016

Type: Neutral
Formula: C₂₂H₃₁N₅O₂S

SMILES:

s1nc(nc1N(CC(C)C)CCC(=O)N1CCC(CC1)C(=O)N)Cc1ccccc1

InChI:

InChI=1/C22H31N5O2S/c1-16(2)15-27(13-10-20(28)26-11-8-18(9-12-26)21(23)29)22-24-19(25-30-22)14-17-6-4-3-5-7-17/h3-7,16,18H,8-15H2,1-2H3,(H2,23,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.12 kcal/mol

Physical Properties
Molecular Weight: 429.589 g/mol	logS: -4.15192	SlogP: 2.70527	Reactive groups: 0

Topological Properties
Globularity: 0.0955166	Sterimol/B1: 3.64033	Sterimol/B2: 3.65172	Sterimol/B3: 4.5294
Sterimol/B4: 9.00921	Sterimol/L: 16.5324

Surface and Volume Properties
Accessible surface: 710.787	Positive charged surface: 507.849	Negative charged surface: 202.938	Volume: 419.875
Hydrophobic surface: 513.571	Hydrophilic surface: 197.216

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.