MMsINC Database Search


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MMsINC code: MMs00791484

Type: Ionized
Formula: C₂₀H₂₅N₂OS+

SMILES:

S(C(C(=O)N1CC[NH+](CC1)CC)c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H24N2OS/c1-2-21-13-15-22(16-14-21)20(23)19(17-9-5-3-6-10-17)24-18-11-7-4-8-12-18/h3-12,19H,2,13-16H2,1H3/p+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9642 kcal/mol

Physical Properties
Molecular Weight: 341.499 g/mol	logS: -4.59031	SlogP: 2.3625	Reactive groups: 0

Topological Properties
Globularity: 0.14345	Sterimol/B1: 2.89548	Sterimol/B2: 4.66514	Sterimol/B3: 6.30368
Sterimol/B4: 7.13344	Sterimol/L: 16.0874

Surface and Volume Properties
Accessible surface: 608.321	Positive charged surface: 414.816	Negative charged surface: 193.505	Volume: 355
Hydrophobic surface: 509.011	Hydrophilic surface: 99.31

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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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Parent related molecule:

MMs00791483
CHEMBRIDGE-ZINC04819442