MMsINC Database Search


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

MMsINC code: MMs01327839

Type: Neutral
Formula: C₂₀H₂₉N₅O₂S

SMILES:

S=C1N(CC2OCCC2)C(=NN1CN1CCN(CC1)C)c1ccc(OC)cc1

InChI:

InChI=1/C20H29N5O2S/c1-22-9-11-23(12-10-22)15-25-20(28)24(14-18-4-3-13-27-18)19(21-25)16-5-7-17(26-2)8-6-16/h5-8,18H,3-4,9-15H2,1-2H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.873 kcal/mol

Physical Properties
Molecular Weight: 403.551 g/mol	logS: -3.53357	SlogP: 1.6432	Reactive groups: 0

Topological Properties
Globularity: 0.0728837	Sterimol/B1: 2.34771	Sterimol/B2: 5.36298	Sterimol/B3: 6.81431
Sterimol/B4: 7.71062	Sterimol/L: 16.2602

Surface and Volume Properties
Accessible surface: 685.145	Positive charged surface: 548.282	Negative charged surface: 136.863	Volume: 392.25
Hydrophobic surface: 594.69	Hydrophilic surface: 90.455

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01327840
ENAMINE-ZINC03246224