MMsINC Database Search


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MMsINC code: MMs01211482

Type: Neutral
Formula: C₂₄H₂₈N₄OS

SMILES:

S(Cc1ccc(cc1)C(=O)NCC)c1nc(cc(n1)N(Cc1ccccc1)C)CC

InChI:

InChI=1/C24H28N4OS/c1-4-21-15-22(28(3)16-18-9-7-6-8-10-18)27-24(26-21)30-17-19-11-13-20(14-12-19)23(29)25-5-2/h6-15H,4-5,16-17H2,1-3H3,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4692 kcal/mol

Physical Properties
Molecular Weight: 420.581 g/mol	logS: -6.67385	SlogP: 5.25017	Reactive groups: 0

Topological Properties
Globularity: 0.0629095	Sterimol/B1: 2.12762	Sterimol/B2: 2.45119	Sterimol/B3: 6.41432
Sterimol/B4: 10.3082	Sterimol/L: 20.2556

Surface and Volume Properties
Accessible surface: 764.056	Positive charged surface: 497.898	Negative charged surface: 266.158	Volume: 426.125
Hydrophobic surface: 612.321	Hydrophilic surface: 151.735

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.