MMsINC Database Search


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MMsINC code: MMs01135263

Type: Neutral
Formula: C₂₁H₃₁N₃O₂S

SMILES:

S1CCN(C(=O)CCc2ccccc2)C12CCN(CC2)C(=O)NCCCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.607 kcal/mol

Physical Properties
Molecular Weight: 389.564 g/mol	logS: -4.06947	SlogP: 3.49637	Reactive groups: 0

Topological Properties
Globularity: 0.0821756	Sterimol/B1: 2.70033	Sterimol/B2: 3.43638	Sterimol/B3: 5.09272
Sterimol/B4: 9.08109	Sterimol/L: 18.8478

Surface and Volume Properties
Accessible surface: 687.602	Positive charged surface: 488.091	Negative charged surface: 199.511	Volume: 387.125
Hydrophobic surface: 584.926	Hydrophilic surface: 102.676

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

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Ions/Tautomers related molecules: no related molecules available.