MMsINC Database Search


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MMsINC code: MMs00597576

Type: Neutral
Formula: C₁₈H₂₁N₃OS

SMILES:

S=C(Nc1ccc(OC)cc1)N1CCCCC1c1cccnc1

InChI:

InChI=1/C18H21N3OS/c1-22-16-9-7-15(8-10-16)20-18(23)21-12-3-2-6-17(21)14-5-4-11-19-13-14/h4-5,7-11,13,17H,2-3,6,12H2,1H3,(H,20,23)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=175.714 kcal/mol

Physical Properties
Molecular Weight: 327.452 g/mol	logS: -4.09007	SlogP: 4.1097	Reactive groups: 0

Topological Properties
Globularity: 0.130863	Sterimol/B1: 2.99697	Sterimol/B2: 3.1979	Sterimol/B3: 5.92152
Sterimol/B4: 6.36267	Sterimol/L: 14.7345

Surface and Volume Properties
Accessible surface: 520.133	Positive charged surface: 359.627	Negative charged surface: 160.505	Volume: 312.875
Hydrophobic surface: 429.445	Hydrophilic surface: 90.688

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.