MMsINC Database Search


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MMsINC code: MMs02917422

Type: Neutral
Formula: C₂₂H₂₉N₃OS

SMILES:

s1cc(c2CCC(Cc12)C(C)(C)C)C(=O)N1CCN(CC1)c1ncccc1

InChI:

InChI=1/C22H29N3OS/c1-22(2,3)16-7-8-17-18(15-27-19(17)14-16)21(26)25-12-10-24(11-13-25)20-6-4-5-9-23-20/h4-6,9,15-16H,7-8,10-14H2,1-3H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.399 kcal/mol

Physical Properties
Molecular Weight: 383.56 g/mol	logS: -5.15217	SlogP: 4.25644	Reactive groups: 0

Topological Properties
Globularity: 0.0869709	Sterimol/B1: 2.63244	Sterimol/B2: 3.39969	Sterimol/B3: 5.0642
Sterimol/B4: 6.65696	Sterimol/L: 18.5083

Surface and Volume Properties
Accessible surface: 645.154	Positive charged surface: 443.703	Negative charged surface: 201.451	Volume: 382
Hydrophobic surface: 547.238	Hydrophilic surface: 97.916

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.