MMsINC Database Search


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MMsINC code: MMs00200310

Type: Neutral
Formula: C₂₅H₂₅N₃S

SMILES:

S=C(Nc1ccccc1)NCCc1c2c(n(Cc3ccccc3)c1C)cccc2

InChI:

InChI=1/C25H25N3S/c1-19-22(16-17-26-25(29)27-21-12-6-3-7-13-21)23-14-8-9-15-24(23)28(19)18-20-10-4-2-5-11-20/h2-15H,16-18H2,1H3,(H2,26,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.597 kcal/mol

Physical Properties
Molecular Weight: 399.562 g/mol	logS: -6.7394	SlogP: 5.79349	Reactive groups: 0

Topological Properties
Globularity: 0.044317	Sterimol/B1: 3.27109	Sterimol/B2: 3.32046	Sterimol/B3: 4.05581
Sterimol/B4: 8.37263	Sterimol/L: 20.5073

Surface and Volume Properties
Accessible surface: 700.168	Positive charged surface: 398.585	Negative charged surface: 297.224	Volume: 405.5
Hydrophobic surface: 597.012	Hydrophilic surface: 103.156

Pharmacophoric Properties
Hydrogen bond donors: 2	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.