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MMsINC code: MMs00388526

Type: Tautomer
Formula: C₂₁H₂₆N₄S

SMILES:

S=C(N(Cc1ccccc1)CCc1[nH]c2c(n1)cccc2)NCC(C)C

InChI:

InChI=1/C21H26N4S/c1-16(2)14-22-21(26)25(15-17-8-4-3-5-9-17)13-12-20-23-18-10-6-7-11-19(18)24-20/h3-11,16H,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)=60.0862 kcal/mol

Physical Properties
Molecular Weight: 366.533 g/mol	logS: -5.53146	SlogP: 4.40447	Reactive groups: 0

Topological Properties
Globularity: 0.046532	Sterimol/B1: 2.16944	Sterimol/B2: 3.09148	Sterimol/B3: 5.12776
Sterimol/B4: 8.96046	Sterimol/L: 18.3145

Surface and Volume Properties
Accessible surface: 667.559	Positive charged surface: 404.733	Negative charged surface: 262.827	Volume: 373.75
Hydrophobic surface: 527.724	Hydrophilic surface: 139.835

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

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Parent related molecule:

MMs00388525
ASINEX-ZINC04861846