MMsINC Database Search


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MMsINC code: MMs00405747

Type: Tautomer
Formula: C₁₉H₂₆N₂S

SMILES:

S(CCN1CCCCC1)c1nc2cc(C)c(cc2cc1C)C

InChI:

InChI=1/C19H26N2S/c1-14-11-17-12-16(3)19(20-18(17)13-15(14)2)22-10-9-21-7-5-4-6-8-21/h11-13H,4-10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3558 kcal/mol

Physical Properties
Molecular Weight: 314.497 g/mol	logS: -5.06643	SlogP: 4.73806	Reactive groups: 0

Topological Properties
Globularity: 0.0293884	Sterimol/B1: 3.19355	Sterimol/B2: 3.22818	Sterimol/B3: 3.64845
Sterimol/B4: 7.92731	Sterimol/L: 17.0671

Surface and Volume Properties
Accessible surface: 601.712	Positive charged surface: 422.382	Negative charged surface: 174.02	Volume: 329.625
Hydrophobic surface: 558.266	Hydrophilic surface: 43.446

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs00405746
ASINEX-ZINC04936996