MMsINC Database Search


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

MMsINC code: MMs01151124

Type: Neutral
Formula: C₂₁H₃₁N₃O₂S

SMILES:

S1CC(NC12CCN(CC2)C(=O)CCCC)C(=O)NCCc1ccccc1

InChI:

InChI=1/C21H31N3O2S/c1-2-3-9-19(25)24-14-11-21(12-15-24)23-18(16-27-21)20(26)22-13-10-17-7-5-4-6-8-17/h4-8,18,23H,2-3,9-16H2,1H3,(H,22,26)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0536 kcal/mol

Physical Properties
Molecular Weight: 389.564 g/mol	logS: -4.41463	SlogP: 2.55917	Reactive groups: 0

Topological Properties
Globularity: 0.0409465	Sterimol/B1: 2.53862	Sterimol/B2: 3.72765	Sterimol/B3: 3.89934
Sterimol/B4: 7.5127	Sterimol/L: 22.1018

Surface and Volume Properties
Accessible surface: 712.111	Positive charged surface: 493.773	Negative charged surface: 218.338	Volume: 392.375
Hydrophobic surface: 575.872	Hydrophilic surface: 136.239

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.