MMsINC Database Search


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MMsINC code: MMs02008696

Type: Neutral
Formula: C₂₂H₂₅N₃OS

SMILES:

S(C)c1cc(N2CC(CC2=O)c2nc3c(n2CC(C)C)cccc3)ccc1

InChI:

InChI=1/C22H25N3OS/c1-15(2)13-25-20-10-5-4-9-19(20)23-22(25)16-11-21(26)24(14-16)17-7-6-8-18(12-17)27-3/h4-10,12,15-16H,11,13-14H2,1-3H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4533 kcal/mol

Physical Properties
Molecular Weight: 379.528 g/mol	logS: -5.11335	SlogP: 5.2011	Reactive groups: 0

Topological Properties
Globularity: 0.0626571	Sterimol/B1: 2.18669	Sterimol/B2: 3.50901	Sterimol/B3: 4.78996
Sterimol/B4: 9.52213	Sterimol/L: 18.9936

Surface and Volume Properties
Accessible surface: 651.813	Positive charged surface: 383.861	Negative charged surface: 267.952	Volume: 377.625
Hydrophobic surface: 520.298	Hydrophilic surface: 131.515

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.