MMsINC Database Search


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MMsINC code: MMs00388555

Type: Tautomer
Formula: C₂₁H₂₆N₄S

SMILES:

S=C(N(Cc1ccc(cc1)C)CCc1[nH]c2c(n1)cccc2)NCCC

InChI:

InChI=1/C21H26N4S/c1-3-13-22-21(26)25(15-17-10-8-16(2)9-11-17)14-12-20-23-18-6-4-5-7-19(18)24-20/h4-11H,3,12-15H2,1-2H3,(H,22,26)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8344 kcal/mol

Physical Properties
Molecular Weight: 366.533 g/mol	logS: -5.80361	SlogP: 4.46689	Reactive groups: 0

Topological Properties
Globularity: 0.0438164	Sterimol/B1: 2.43795	Sterimol/B2: 3.13075	Sterimol/B3: 4.26969
Sterimol/B4: 10.9638	Sterimol/L: 17.9772

Surface and Volume Properties
Accessible surface: 672.771	Positive charged surface: 418.693	Negative charged surface: 254.078	Volume: 375.25
Hydrophobic surface: 549.317	Hydrophilic surface: 123.454

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00388554
ASINEX-ZINC04861863