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MMsINC code: MMs03192085

Type: Neutral
Formula: C₁₈H₂₇N₃O₂S

SMILES:

S=C(NCC1OCCC1)N1CCN(CC1)Cc1cc(OC)ccc1

InChI:

InChI=1/C18H27N3O2S/c1-22-16-5-2-4-15(12-16)14-20-7-9-21(10-8-20)18(24)19-13-17-6-3-11-23-17/h2,4-5,12,17H,3,6-11,13-14H2,1H3,(H,19,24)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5755 kcal/mol

Physical Properties
Molecular Weight: 349.499 g/mol	logS: -3.51195	SlogP: 2.1327	Reactive groups: 0

Topological Properties
Globularity: 0.0423792	Sterimol/B1: 2.47332	Sterimol/B2: 3.43521	Sterimol/B3: 3.43615
Sterimol/B4: 9.52937	Sterimol/L: 16.8179

Surface and Volume Properties
Accessible surface: 643.885	Positive charged surface: 489.083	Negative charged surface: 154.803	Volume: 346.875
Hydrophobic surface: 550.1	Hydrophilic surface: 93.785

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs03192086
PUBCHEM-ZINC05041924