MMsINC Database Search


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MMsINC code: MMs03786005

Type: Ionized
Formula: C₂₀H₂₅N₂OS+

SMILES:

S(Cc1n(c2c(cc(OC)cc2)c1C[NH+](C)C)C)c1ccccc1

InChI:

InChI=1/C20H24N2OS/c1-21(2)13-18-17-12-15(23-4)10-11-19(17)22(3)20(18)14-24-16-8-6-5-7-9-16/h5-12H,13-14H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8861 kcal/mol

Physical Properties
Molecular Weight: 341.499 g/mol	logS: -4.40845	SlogP: 4.0157	Reactive groups: 0

Topological Properties
Globularity: 0.0650268	Sterimol/B1: 2.19104	Sterimol/B2: 3.11072	Sterimol/B3: 4.60859
Sterimol/B4: 9.02646	Sterimol/L: 18.3968

Surface and Volume Properties
Accessible surface: 620.152	Positive charged surface: 452.154	Negative charged surface: 164.956	Volume: 355.75
Hydrophobic surface: 528.442	Hydrophilic surface: 91.71

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs03786004
PUBCHEM-ZINC06534017