MMsINC Database Search


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MMsINC code: MMs01151104

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.376 kcal/mol

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

Topological Properties
Globularity: 0.0423953	Sterimol/B1: 2.87486	Sterimol/B2: 3.22084	Sterimol/B3: 3.91164
Sterimol/B4: 7.60261	Sterimol/L: 18.9557

Surface and Volume Properties
Accessible surface: 664.801	Positive charged surface: 472.003	Negative charged surface: 192.798	Volume: 372.125
Hydrophobic surface: 533.796	Hydrophilic surface: 131.005

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

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Ions/Tautomers related molecules: no related molecules available.