MMsINC Database Search


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

MMsINC code: MMs01273550

Type: Neutral
Formula: C₂₁H₂₅N₅OS

SMILES:

S=C(Nc1ccc(cc1)-c1[nH]c2c(n1)cccc2)NCCCN1CCOCC1

InChI:

InChI=1/C21H25N5OS/c28-21(22-10-3-11-26-12-14-27-15-13-26)23-17-8-6-16(7-9-17)20-24-18-4-1-2-5-19(18)25-20/h1-2,4-9H,3,10-15H2,(H,24,25)(H2,22,23,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.828 kcal/mol

Physical Properties
Molecular Weight: 395.531 g/mol	logS: -6.14133	SlogP: 3.2386	Reactive groups: 0

Topological Properties
Globularity: 0.012396	Sterimol/B1: 2.78167	Sterimol/B2: 3.06831	Sterimol/B3: 3.48416
Sterimol/B4: 5.48953	Sterimol/L: 24.048

Surface and Volume Properties
Accessible surface: 706.593	Positive charged surface: 490.204	Negative charged surface: 216.389	Volume: 382
Hydrophobic surface: 566.466	Hydrophilic surface: 140.127

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

search links for this molecule:

Ions/Tautomers related molecules

MMs01273551
ENAMINE-ZINC02648116