MMsINC Database Search


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MMsINC code: MMs00991180

Type: Neutral
Formula: C₂₂H₂₅N₃O₂S

SMILES:

s1c2cc(ccc2nc1N1CCC(CC1)C(=O)NCc1ccccc1OC)C

InChI:

InChI=1/C22H25N3O2S/c1-15-7-8-18-20(13-15)28-22(24-18)25-11-9-16(10-12-25)21(26)23-14-17-5-3-4-6-19(17)27-2/h3-8,13,16H,9-12,14H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4879 kcal/mol

Physical Properties
Molecular Weight: 395.527 g/mol	logS: -5.37277	SlogP: 4.41252	Reactive groups: 0

Topological Properties
Globularity: 0.0398582	Sterimol/B1: 3.27083	Sterimol/B2: 3.68832	Sterimol/B3: 4.33282
Sterimol/B4: 6.31885	Sterimol/L: 20.7243

Surface and Volume Properties
Accessible surface: 693.484	Positive charged surface: 468.032	Negative charged surface: 225.451	Volume: 385
Hydrophobic surface: 615.796	Hydrophilic surface: 77.688

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.