MMsINC Database Search


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MMsINC code: MMs03845857

Type: Neutral
Formula: C₂₄H₂₈N₄OS

SMILES:

S=C(Nc1ccc(OCC)cc1)N(Cc1ccc(N(C)C)cc1)Cc1cccnc1

InChI:

InChI=1/C24H28N4OS/c1-4-29-23-13-9-21(10-14-23)26-24(30)28(18-20-6-5-15-25-16-20)17-19-7-11-22(12-8-19)27(2)3/h5-16H,4,17-18H2,1-3H3,(H,26,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=162.388 kcal/mol

Physical Properties
Molecular Weight: 420.581 g/mol	logS: -5.35844	SlogP: 5.4783	Reactive groups: 0

Topological Properties
Globularity: 0.062684	Sterimol/B1: 3.27673	Sterimol/B2: 3.63898	Sterimol/B3: 4.21178
Sterimol/B4: 11.5817	Sterimol/L: 19.1782

Surface and Volume Properties
Accessible surface: 734.226	Positive charged surface: 509.666	Negative charged surface: 224.559	Volume: 423.5
Hydrophobic surface: 631.712	Hydrophilic surface: 102.514

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.