MMsINC Database Search


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MMsINC code: MMs01196260

Type: Neutral
Formula: C₂₁H₂₆N₄OS

SMILES:

s1ccnc1CN(C(=O)c1n(nc(c1)C)CC)C(CCc1ccccc1)C

InChI:

InChI=1/C21H26N4OS/c1-4-25-19(14-16(2)23-25)21(26)24(15-20-22-12-13-27-20)17(3)10-11-18-8-6-5-7-9-18/h5-9,12-14,17H,4,10-11,15H2,1-3H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7256 kcal/mol

Physical Properties
Molecular Weight: 382.532 g/mol	logS: -3.37629	SlogP: 4.86439	Reactive groups: 0

Topological Properties
Globularity: 0.174405	Sterimol/B1: 2.88848	Sterimol/B2: 4.79389	Sterimol/B3: 6.00412
Sterimol/B4: 7.20624	Sterimol/L: 15.7321

Surface and Volume Properties
Accessible surface: 633.239	Positive charged surface: 400.97	Negative charged surface: 232.269	Volume: 381.75
Hydrophobic surface: 555.212	Hydrophilic surface: 78.027

Pharmacophoric Properties
Hydrogen bond donors: 0	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.