MMsINC Database Search


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MMsINC code: MMs01033538

Type: Neutral
Formula: C₂₁H₂₃N₃O₂S

SMILES:

s1c2cc(ccc2nc1N1CCCCC1)C(=O)NCc1cc(OC)ccc1

InChI:

InChI=1/C21H23N3O2S/c1-26-17-7-5-6-15(12-17)14-22-20(25)16-8-9-18-19(13-16)27-21(23-18)24-10-3-2-4-11-24/h5-9,12-13H,2-4,10-11,14H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9713 kcal/mol

Physical Properties
Molecular Weight: 381.5 g/mol	logS: -5.3177	SlogP: 4.4916	Reactive groups: 0

Topological Properties
Globularity: 0.0278157	Sterimol/B1: 2.17146	Sterimol/B2: 2.42369	Sterimol/B3: 5.26336
Sterimol/B4: 7.15405	Sterimol/L: 21.4552

Surface and Volume Properties
Accessible surface: 678.756	Positive charged surface: 460.785	Negative charged surface: 217.971	Volume: 364.625
Hydrophobic surface: 586.841	Hydrophilic surface: 91.915

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.