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MMsINC code: MMs01157121

Type: Neutral
Formula: C₂₁H₂₅N₃O₂S

SMILES:

s1c2n(Cc3ccccc3C)c(cc2cc1)C(=O)NCCN1CCOCC1

InChI:

InChI=1/C21H25N3O2S/c1-16-4-2-3-5-18(16)15-24-19(14-17-6-13-27-21(17)24)20(25)22-7-8-23-9-11-26-12-10-23/h2-6,13-14H,7-12,15H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.115 kcal/mol

Physical Properties
Molecular Weight: 383.516 g/mol	logS: -4.71728	SlogP: 3.38792	Reactive groups: 0

Topological Properties
Globularity: 0.0852627	Sterimol/B1: 2.38211	Sterimol/B2: 3.26306	Sterimol/B3: 5.32329
Sterimol/B4: 7.78456	Sterimol/L: 17.3451

Surface and Volume Properties
Accessible surface: 632.309	Positive charged surface: 404.593	Negative charged surface: 221.217	Volume: 370.25
Hydrophobic surface: 564.448	Hydrophilic surface: 67.861

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

MMs01157122
COMGENEX-ZINC04752350