MMsINC Database Search


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

MMsINC code: MMs01151105

Type: Neutral
Formula: C₂₀H₂₈N₄OS

SMILES:

s1nc(nc1N1CCC(CC1)C(=O)NC(C(C)C)C)Cc1ccccc1

InChI:

InChI=1/C20H28N4OS/c1-14(2)15(3)21-19(25)17-9-11-24(12-10-17)20-22-18(23-26-20)13-16-7-5-4-6-8-16/h4-8,14-15,17H,9-13H2,1-3H3,(H,21,25)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8234 kcal/mol

Physical Properties
Molecular Weight: 372.537 g/mol	logS: -4.42464	SlogP: 3.50597	Reactive groups: 0

Topological Properties
Globularity: 0.0462246	Sterimol/B1: 3.05138	Sterimol/B2: 3.66483	Sterimol/B3: 4.72803
Sterimol/B4: 6.15052	Sterimol/L: 20.5347

Surface and Volume Properties
Accessible surface: 673.134	Positive charged surface: 481.032	Negative charged surface: 192.102	Volume: 370
Hydrophobic surface: 544.993	Hydrophilic surface: 128.141

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.