MMsINC Database Search


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MMsINC code: MMs03017650

Type: Neutral
Formula: C₁₈H₂₃N₃OS

SMILES:

S=C(Nc1cc(OC)ccc1)N(C(C)C)CCc1ccncc1

InChI:

InChI=1/C18H23N3OS/c1-14(2)21(12-9-15-7-10-19-11-8-15)18(23)20-16-5-4-6-17(13-16)22-3/h4-8,10-11,13-14H,9,12H2,1-3H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5285 kcal/mol

Physical Properties
Molecular Weight: 329.468 g/mol	logS: -4.05181	SlogP: 3.74007	Reactive groups: 0

Topological Properties
Globularity: 0.0747485	Sterimol/B1: 2.49005	Sterimol/B2: 2.50217	Sterimol/B3: 5.40657
Sterimol/B4: 7.22603	Sterimol/L: 18.2098

Surface and Volume Properties
Accessible surface: 582.03	Positive charged surface: 389.576	Negative charged surface: 192.454	Volume: 331.75
Hydrophobic surface: 451.406	Hydrophilic surface: 130.624

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.