MMsINC Database Search


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MMsINC code: MMs01405548

Type: Neutral
Formula: C₁₉H₂₃N₃OS

SMILES:

S=C(Nc1ccccc1N1CCCCC1)Nc1cc(OC)ccc1

InChI:

InChI=1/C19H23N3OS/c1-23-16-9-7-8-15(14-16)20-19(24)21-17-10-3-4-11-18(17)22-12-5-2-6-13-22/h3-4,7-11,14H,2,5-6,12-13H2,1H3,(H2,20,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=185.231 kcal/mol

Physical Properties
Molecular Weight: 341.479 g/mol	logS: -5.20063	SlogP: 4.4944	Reactive groups: 0

Topological Properties
Globularity: 0.0539395	Sterimol/B1: 2.87537	Sterimol/B2: 3.47523	Sterimol/B3: 4.00392
Sterimol/B4: 8.13539	Sterimol/L: 16.1142

Surface and Volume Properties
Accessible surface: 602.764	Positive charged surface: 422.598	Negative charged surface: 180.166	Volume: 335.875
Hydrophobic surface: 513.008	Hydrophilic surface: 89.756

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.