MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02574967

Type: Neutral
Formula: C₂₀H₂₃N₃OS

SMILES:

s1c2CCCCc2c2c1ncnc2Nc1ccc(OCCCC)cc1

InChI:

InChI=1/C20H23N3OS/c1-2-3-12-24-15-10-8-14(9-11-15)23-19-18-16-6-4-5-7-17(16)25-20(18)22-13-21-19/h8-11,13H,2-7,12H2,1H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.785 kcal/mol

Physical Properties
Molecular Weight: 353.49 g/mol	logS: -6.66764	SlogP: 5.49254	Reactive groups: 0

Topological Properties
Globularity: 0.021614	Sterimol/B1: 2.99437	Sterimol/B2: 3.49488	Sterimol/B3: 4.38545
Sterimol/B4: 5.55462	Sterimol/L: 19.7965

Surface and Volume Properties
Accessible surface: 635.839	Positive charged surface: 436.193	Negative charged surface: 193.676	Volume: 343.875
Hydrophobic surface: 534.807	Hydrophilic surface: 101.032

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.