MMsINC Database Search


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MMsINC code: MMs03154093

Type: Neutral
Formula: C₂₀H₂₃N₃S

SMILES:

S(C)c1ccc(cc1)CNc1ncc(n1C)-c1cc(C)c(cc1)C

InChI:

InChI=1/C20H23N3S/c1-14-5-8-17(11-15(14)2)19-13-22-20(23(19)3)21-12-16-6-9-18(24-4)10-7-16/h5-11,13H,12H2,1-4H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.163 kcal/mol

Physical Properties
Molecular Weight: 337.491 g/mol	logS: -6.41363	SlogP: 5.66354	Reactive groups: 0

Topological Properties
Globularity: 0.0371042	Sterimol/B1: 2.81358	Sterimol/B2: 3.24484	Sterimol/B3: 4.18849
Sterimol/B4: 5.67079	Sterimol/L: 20.5312

Surface and Volume Properties
Accessible surface: 638.352	Positive charged surface: 402.375	Negative charged surface: 235.977	Volume: 347.375
Hydrophobic surface: 552.905	Hydrophilic surface: 85.447

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.