MMsINC Database Search


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MMsINC code: MMs00235658

Type: Tautomer
Formula: C₂₁H₂₄N₄S

SMILES:

S=C(Nc1ccccc1CC)N1CCC(CC1)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C21H24N4S/c1-2-15-7-3-4-8-17(15)24-21(26)25-13-11-16(12-14-25)20-22-18-9-5-6-10-19(18)23-20/h3-10,16H,2,11-14H2,1H3,(H,22,23)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.4619 kcal/mol

Physical Properties
Molecular Weight: 364.517 g/mol	logS: -5.9593	SlogP: 4.70167	Reactive groups: 0

Topological Properties
Globularity: 0.0603314	Sterimol/B1: 2.34329	Sterimol/B2: 2.53162	Sterimol/B3: 5.10445
Sterimol/B4: 7.31767	Sterimol/L: 19.1848

Surface and Volume Properties
Accessible surface: 633.957	Positive charged surface: 392.703	Negative charged surface: 241.254	Volume: 361.125
Hydrophobic surface: 522.247	Hydrophilic surface: 111.71

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:

MMs00235657
ASINEX-ZINC01327010