MMsINC Database Search


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MMsINC code: MMs01200113

Type: Neutral
Formula: C₂₀H₂₆N₄O₂S

SMILES:

S(Cc1cc(ccc1)C(=O)NCCOC)c1nc(cc(n1)N1CCCC1)C

InChI:

InChI=1/C20H26N4O2S/c1-15-12-18(24-9-3-4-10-24)23-20(22-15)27-14-16-6-5-7-17(13-16)19(25)21-8-11-26-2/h5-7,12-13H,3-4,8-11,14H2,1-2H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5884 kcal/mol

Physical Properties
Molecular Weight: 386.52 g/mol	logS: -5.07199	SlogP: 3.32012	Reactive groups: 0

Topological Properties
Globularity: 0.0461584	Sterimol/B1: 2.16798	Sterimol/B2: 2.5494	Sterimol/B3: 6.13811
Sterimol/B4: 8.69625	Sterimol/L: 21.7168

Surface and Volume Properties
Accessible surface: 720.928	Positive charged surface: 526.064	Negative charged surface: 194.864	Volume: 377.625
Hydrophobic surface: 593.376	Hydrophilic surface: 127.552

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.