MMsINC Database Search


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MMsINC code: MMs03778128

Type: Neutral
Formula: C₂₄H₂₆N₄OS

SMILES:

s1c2n(nc(c2cc1C(=O)Nc1ccc(N(CC)CC)cc1)C)-c1cc(ccc1)C

InChI:

InChI=1/C24H26N4OS/c1-5-27(6-2)19-12-10-18(11-13-19)25-23(29)22-15-21-17(4)26-28(24(21)30-22)20-9-7-8-16(3)14-20/h7-15H,5-6H2,1-4H3,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.45 kcal/mol

Physical Properties
Molecular Weight: 418.565 g/mol	logS: -7.29577	SlogP: 5.80234	Reactive groups: 0

Topological Properties
Globularity: 0.0200712	Sterimol/B1: 2.97212	Sterimol/B2: 3.78508	Sterimol/B3: 4.45869
Sterimol/B4: 6.97712	Sterimol/L: 20.9712

Surface and Volume Properties
Accessible surface: 735.85	Positive charged surface: 429.913	Negative charged surface: 300.836	Volume: 412.25
Hydrophobic surface: 622.93	Hydrophilic surface: 112.92

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.