MMsINC Database Search


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

MMsINC code: MMs01603144

Type: Neutral
Formula: C₂₀H₃₅N₄PS

SMILES:

S=C(N=P(N(CC)CC)(N(CC)CC)c1ccccc1)N1CCCCC1

InChI:

InChI=1/C20H35N4PS/c1-5-23(6-2)25(24(7-3)8-4,19-15-11-9-12-16-19)21-20(26)22-17-13-10-14-18-22/h9,11-12,15-16H,5-8,10,13-14,17-18H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=200.167 kcal/mol

Physical Properties
Molecular Weight: 394.568 g/mol	logS: -3.87007	SlogP: 4.9026	Reactive groups: 0

Topological Properties
Globularity: 0.395037	Sterimol/B1: 2.42175	Sterimol/B2: 2.80394	Sterimol/B3: 7.9472
Sterimol/B4: 8.38865	Sterimol/L: 13.7653

Surface and Volume Properties
Accessible surface: 617.418	Positive charged surface: 446.229	Negative charged surface: 171.189	Volume: 396.625
Hydrophobic surface: 536.552	Hydrophilic surface: 80.866

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 1	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.