MMsINC Database Search


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MMsINC code: MMs01774452

Type: Neutral
Formula: C₂₃H₂₄N₄S

SMILES:

s1c2c(ncnc2N(CCCC)C)c2c3c(CCC3)c(nc12)-c1ccccc1

InChI:

InChI=1/C23H24N4S/c1-3-4-13-27(2)22-21-20(24-14-25-22)18-16-11-8-12-17(16)19(26-23(18)28-21)15-9-6-5-7-10-15/h5-7,9-10,14H,3-4,8,11-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.914 kcal/mol

Physical Properties
Molecular Weight: 388.539 g/mol	logS: -7.83563	SlogP: 5.63144	Reactive groups: 0

Topological Properties
Globularity: 0.0211625	Sterimol/B1: 2.47385	Sterimol/B2: 4.0461	Sterimol/B3: 4.46842
Sterimol/B4: 6.68667	Sterimol/L: 20.4629

Surface and Volume Properties
Accessible surface: 668.054	Positive charged surface: 469.593	Negative charged surface: 189.928	Volume: 381.875
Hydrophobic surface: 561.402	Hydrophilic surface: 106.652

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.