MMsINC Database Search


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

MMsINC code: MMs02157457

Type: Neutral
Formula: C₂₀H₂₇N₅S

SMILES:

S=C(Nc1ccc(cc1)C)N1CCCN(CC1)c1ncc(cn1)CCC

InChI:

InChI=1/C20H27N5S/c1-3-5-17-14-21-19(22-15-17)24-10-4-11-25(13-12-24)20(26)23-18-8-6-16(2)7-9-18/h6-9,14-15H,3-5,10-13H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.964 kcal/mol

Physical Properties
Molecular Weight: 369.537 g/mol	logS: -6.01757	SlogP: 3.64659	Reactive groups: 0

Topological Properties
Globularity: 0.0541374	Sterimol/B1: 3.04596	Sterimol/B2: 4.11685	Sterimol/B3: 4.20697
Sterimol/B4: 8.01845	Sterimol/L: 19.2799

Surface and Volume Properties
Accessible surface: 660.237	Positive charged surface: 469.784	Negative charged surface: 190.452	Volume: 373.375
Hydrophobic surface: 534.832	Hydrophilic surface: 125.405

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.