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MMsINC code: MMs00727099

Type: Tautomer
Formula: C₂₀H₂₆N₄S

SMILES:

S=C(Nc1ccc(cc1)C(CC)C)N1CCN(CC1)c1ncccc1

InChI:

InChI=1/C20H26N4S/c1-3-16(2)17-7-9-18(10-8-17)22-20(25)24-14-12-23(13-15-24)19-6-4-5-11-21-19/h4-11,16H,3,12-15H2,1-2H3,(H,22,25)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.714 kcal/mol

Physical Properties
Molecular Weight: 354.522 g/mol	logS: -5.71907	SlogP: 4.1141	Reactive groups: 0

Topological Properties
Globularity: 0.0526313	Sterimol/B1: 2.32437	Sterimol/B2: 3.03625	Sterimol/B3: 5.27565
Sterimol/B4: 5.31442	Sterimol/L: 20.2902

Surface and Volume Properties
Accessible surface: 642.013	Positive charged surface: 446.392	Negative charged surface: 195.62	Volume: 356.375
Hydrophobic surface: 519.281	Hydrophilic surface: 122.732

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

Parent related molecule:

MMs00727098
CHEMBRIDGE-ZINC02852516