MMsINC Database Search


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MMsINC code: MMs01149215

Type: Neutral
Formula: C₂₄H₂₈N₄OS

SMILES:

s1nc(nc1N1CCC(CC1)CNC(=O)c1ccccc1C)Cc1ccc(cc1)C

InChI:

InChI=1/C24H28N4OS/c1-17-7-9-19(10-8-17)15-22-26-24(30-27-22)28-13-11-20(12-14-28)16-25-23(29)21-6-4-3-5-18(21)2/h3-10,20H,11-16H2,1-2H3,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.871 kcal/mol

Physical Properties
Molecular Weight: 420.581 g/mol	logS: -6.40227	SlogP: 4.39211	Reactive groups: 0

Topological Properties
Globularity: 0.0325817	Sterimol/B1: 2.10403	Sterimol/B2: 2.71805	Sterimol/B3: 4.49954
Sterimol/B4: 9.5674	Sterimol/L: 19.5415

Surface and Volume Properties
Accessible surface: 740.138	Positive charged surface: 509.399	Negative charged surface: 230.739	Volume: 414.625
Hydrophobic surface: 664.625	Hydrophilic surface: 75.513

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.