MMsINC Database Search


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MMsINC code: MMs00412702

Type: Neutral
Formula: C₂₁H₂₁N₂S+

SMILES:

S\1c2cc(ccc2N(C)/C/1=C/c1[n+](c2c(cc1)cccc2)CC)C

InChI:

InChI=1/C21H21N2S/c1-4-23-17(11-10-16-7-5-6-8-18(16)23)14-21-22(3)19-12-9-15(2)13-20(19)24-21/h5-14H,4H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.321 kcal/mol

Physical Properties
Molecular Weight: 333.479 g/mol	logS: -5.69426	SlogP: 5.26252	Reactive groups: 0

Topological Properties
Globularity: 0.0887005	Sterimol/B1: 2.05935	Sterimol/B2: 3.0708	Sterimol/B3: 5.71609
Sterimol/B4: 6.16256	Sterimol/L: 17.0322

Surface and Volume Properties
Accessible surface: 585.345	Positive charged surface: 366.932	Negative charged surface: 213.231	Volume: 336.5
Hydrophobic surface: 518.447	Hydrophilic surface: 66.898

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.