MMsINC Database Search


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MMsINC code: MMs03084469

Type: Neutral
Formula: C₂₀H₂₇N₃O₂S

SMILES:

S=C(NC(C)(C)C)N1CCn2c(ccc2)C1c1cc(OC)c(OC)cc1

InChI:

InChI=1/C20H27N3O2S/c1-20(2,3)21-19(26)23-12-11-22-10-6-7-15(22)18(23)14-8-9-16(24-4)17(13-14)25-5/h6-10,13,18H,11-12H2,1-5H3,(H,21,26)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.221 kcal/mol

Physical Properties
Molecular Weight: 373.521 g/mol	logS: -4.2091	SlogP: 3.9452	Reactive groups: 0

Topological Properties
Globularity: 0.249702	Sterimol/B1: 3.64686	Sterimol/B2: 4.85209	Sterimol/B3: 5.63694
Sterimol/B4: 7.62516	Sterimol/L: 14.7372

Surface and Volume Properties
Accessible surface: 639.113	Positive charged surface: 458.349	Negative charged surface: 180.765	Volume: 368
Hydrophobic surface: 513.53	Hydrophilic surface: 125.583

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