MMsINC Database Search


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

MMsINC code: MMs01174684

Type: Neutral
Formula: C₂₂H₃₁N₃O₃S

SMILES:

s1ccnc1NC(=O)CN(C(=O)c1ccc(OCCCC)cc1)CCCCCC

InChI:

InChI=1/C22H31N3O3S/c1-3-5-7-8-14-25(17-20(26)24-22-23-13-16-29-22)21(27)18-9-11-19(12-10-18)28-15-6-4-2/h9-13,16H,3-8,14-15,17H2,1-2H3,(H,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7218 kcal/mol

Physical Properties
Molecular Weight: 417.574 g/mol	logS: -6.06204	SlogP: 4.9832	Reactive groups: 0

Topological Properties
Globularity: 0.0352952	Sterimol/B1: 2.46289	Sterimol/B2: 2.53873	Sterimol/B3: 4.87039
Sterimol/B4: 12.3242	Sterimol/L: 21.9084

Surface and Volume Properties
Accessible surface: 773.334	Positive charged surface: 532.192	Negative charged surface: 241.142	Volume: 415.5
Hydrophobic surface: 628.767	Hydrophilic surface: 144.567

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: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.