MMsINC Database Search


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MMsINC code: MMs03212196

Type: Neutral
Formula: C₁₉H₂₀N₂S

SMILES:

S(CCN(C)C)c1nc2c(cc1-c1ccccc1)cccc2

InChI:

InChI=1/C19H20N2S/c1-21(2)12-13-22-19-17(15-8-4-3-5-9-15)14-16-10-6-7-11-18(16)20-19/h3-11,14H,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5893 kcal/mol

Physical Properties
Molecular Weight: 308.449 g/mol	logS: -5.63035	SlogP: 4.5555	Reactive groups: 0

Topological Properties
Globularity: 0.0516184	Sterimol/B1: 2.43976	Sterimol/B2: 3.90537	Sterimol/B3: 6.45634
Sterimol/B4: 7.75847	Sterimol/L: 14.2813

Surface and Volume Properties
Accessible surface: 579.47	Positive charged surface: 389.88	Negative charged surface: 180.659	Volume: 317.125
Hydrophobic surface: 541.763	Hydrophilic surface: 37.707

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

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Ions/Tautomers related molecules

MMs03212197
PUBCHEM-ZINC05140456