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MMsINC code: MMs01381078

Type: Neutral
Formula: C₂₁H₂₆N₄OS

SMILES:

s1c2nc(nc(Nc3ccc(OCC)cc3)c2c(C)c1C)CN1CCCC1

InChI:

InChI=1/C21H26N4OS/c1-4-26-17-9-7-16(8-10-17)22-20-19-14(2)15(3)27-21(19)24-18(23-20)13-25-11-5-6-12-25/h7-10H,4-6,11-13H2,1-3H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.112 kcal/mol

Physical Properties
Molecular Weight: 382.532 g/mol	logS: -5.59135	SlogP: 5.31264	Reactive groups: 0

Topological Properties
Globularity: 0.0677443	Sterimol/B1: 3.21449	Sterimol/B2: 3.99412	Sterimol/B3: 4.59431
Sterimol/B4: 9.08355	Sterimol/L: 17.3853

Surface and Volume Properties
Accessible surface: 680.309	Positive charged surface: 455.167	Negative charged surface: 219.853	Volume: 375.625
Hydrophobic surface: 609.938	Hydrophilic surface: 70.371

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

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Ions/Tautomers related molecules

MMs01381079
ENAMINE-ZINC03337960