MMsINC Database Search


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MMsINC code: MMs00499718

Type: Neutral
Formula: C₁₉H₂₁N₃OS

SMILES:

S=C(Nc1ccc(OCC)cc1)NCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C19H21N3OS/c1-2-23-16-9-7-15(8-10-16)22-19(24)20-12-11-14-13-21-18-6-4-3-5-17(14)18/h3-10,13,21H,2,11-12H2,1H3,(H2,20,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8843 kcal/mol

Physical Properties
Molecular Weight: 339.463 g/mol	logS: -5.14169	SlogP: 4.09567	Reactive groups: 0

Topological Properties
Globularity: 0.0454272	Sterimol/B1: 2.67118	Sterimol/B2: 4.12612	Sterimol/B3: 4.88046
Sterimol/B4: 5.28168	Sterimol/L: 20.5307

Surface and Volume Properties
Accessible surface: 640.077	Positive charged surface: 393.516	Negative charged surface: 242.11	Volume: 333.25
Hydrophobic surface: 469.565	Hydrophilic surface: 170.512

Pharmacophoric Properties
Hydrogen bond donors: 3	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.