MMsINC Database Search


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MMsINC code: MMs03058828

Type: Neutral
Formula: C₂₀H₂₂N₂S

SMILES:

s1cc(c2c1cccc2)C(N1CCNCC1)c1ccccc1C

InChI:

InChI=1/C20H22N2S/c1-15-6-2-3-7-16(15)20(22-12-10-21-11-13-22)18-14-23-19-9-5-4-8-17(18)19/h2-9,14,20-21H,10-13H2,1H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.935 kcal/mol

Physical Properties
Molecular Weight: 322.476 g/mol	logS: -4.91436	SlogP: 4.29982	Reactive groups: 0

Topological Properties
Globularity: 0.240736	Sterimol/B1: 2.39601	Sterimol/B2: 5.67937	Sterimol/B3: 5.88677
Sterimol/B4: 6.3609	Sterimol/L: 13.5701

Surface and Volume Properties
Accessible surface: 533.156	Positive charged surface: 324.873	Negative charged surface: 206.872	Volume: 322.5
Hydrophobic surface: 505.131	Hydrophilic surface: 28.025

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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

MMs03058829
PUBCHEM-ZINC03726847