MMsINC Database Search


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MMsINC code: MMs00289934

Type: Neutral
Formula: C₁₉H₂₃N₂S+

SMILES:

S1c2c(N(c3c1cccc3)CC1CCC[NH+](C1)C)cccc2

InChI:

InChI=1/C19H22N2S/c1-20-12-6-7-15(13-20)14-21-16-8-2-4-10-18(16)22-19-11-5-3-9-17(19)21/h2-5,8-11,15H,6-7,12-14H2,1H3/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0653 kcal/mol

Physical Properties
Molecular Weight: 311.473 g/mol	logS: -4.24241	SlogP: 3.214	Reactive groups: 0

Topological Properties
Globularity: 0.319993	Sterimol/B1: 2.09119	Sterimol/B2: 4.20441	Sterimol/B3: 6.47729
Sterimol/B4: 7.82152	Sterimol/L: 12.1731

Surface and Volume Properties
Accessible surface: 550.797	Positive charged surface: 377.07	Negative charged surface: 173.726	Volume: 321
Hydrophobic surface: 477.809	Hydrophilic surface: 72.988

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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

MMs00289935
ASINEX-ZINC03683833