MMsINC Database Search


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

MMsINC code: MMs02357890

Type: Neutral
Formula: C₂₁H₃₀N₄S

SMILES:

S=C(Nc1ccc(NC(CC)C)cc1)Nc1ccc(NC(CC)C)cc1

InChI:

InChI=1/C21H30N4S/c1-5-15(3)22-17-7-11-19(12-8-17)24-21(26)25-20-13-9-18(10-14-20)23-16(4)6-2/h7-16,22-23H,5-6H2,1-4H3,(H2,24,25,26)/t15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.04 kcal/mol

Physical Properties
Molecular Weight: 370.565 g/mol	logS: -5.77399	SlogP: 5.9163	Reactive groups: 0

Topological Properties
Globularity: 0.039236	Sterimol/B1: 2.17773	Sterimol/B2: 2.72917	Sterimol/B3: 5.41647
Sterimol/B4: 7.27839	Sterimol/L: 20.1552

Surface and Volume Properties
Accessible surface: 697.687	Positive charged surface: 461.705	Negative charged surface: 235.982	Volume: 388
Hydrophobic surface: 508.97	Hydrophilic surface: 188.717

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.