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MMsINC code: MMs00235745

Type: Tautomer
Formula: C₂₂H₂₆N₄S

SMILES:

S=C(Nc1ccccc1C)N1CCC(CC1)c1[nH]c2cc(C)c(cc2n1)C

InChI:

InChI=1/C22H26N4S/c1-14-6-4-5-7-18(14)25-22(27)26-10-8-17(9-11-26)21-23-19-12-15(2)16(3)13-20(19)24-21/h4-7,12-13,17H,8-11H2,1-3H3,(H,23,24)(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.667 kcal/mol

Physical Properties
Molecular Weight: 378.544 g/mol	logS: -6.39192	SlogP: 5.06456	Reactive groups: 0

Topological Properties
Globularity: 0.053527	Sterimol/B1: 2.39457	Sterimol/B2: 3.70512	Sterimol/B3: 5.20162
Sterimol/B4: 6.61094	Sterimol/L: 20.0121

Surface and Volume Properties
Accessible surface: 664.072	Positive charged surface: 413.562	Negative charged surface: 250.51	Volume: 375.75
Hydrophobic surface: 576.055	Hydrophilic surface: 88.017

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1

search links for this molecule:

Parent related molecule:

MMs00235744
ASINEX-ZINC01327172