MMsINC Database Search


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MMsINC code: MMs03191427

Type: Neutral
Formula: C₂₀H₂₆N₄O₂S

SMILES:

S=C(NCCc1cc(OC)c(OC)cc1)N1CCN(CC1)c1ncccc1

InChI:

InChI=1/C20H26N4O2S/c1-25-17-7-6-16(15-18(17)26-2)8-10-22-20(27)24-13-11-23(12-14-24)19-5-3-4-9-21-19/h3-7,9,15H,8,10-14H2,1-2H3,(H,22,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.851 kcal/mol

Physical Properties
Molecular Weight: 386.52 g/mol	logS: -3.80576	SlogP: 2.33797	Reactive groups: 0

Topological Properties
Globularity: 0.0472833	Sterimol/B1: 1.9996	Sterimol/B2: 4.25891	Sterimol/B3: 4.60212
Sterimol/B4: 7.49576	Sterimol/L: 21.5175

Surface and Volume Properties
Accessible surface: 691.711	Positive charged surface: 519.952	Negative charged surface: 171.759	Volume: 375.75
Hydrophobic surface: 589.094	Hydrophilic surface: 102.617

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.