MMsINC Database Search


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MMsINC code: MMs03813485

Type: Ionized
Formula: C₂₀H₂₆N₃O₃S+

SMILES:

s1cccc1CC[NH+]1CCN(CC1)C(=O)Nc1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C20H25N3O3S/c1-2-26-19(24)16-5-7-17(8-6-16)21-20(25)23-13-11-22(12-14-23)10-9-18-4-3-15-27-18/h3-8,15H,2,9-14H2,1H3,(H,21,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4659 kcal/mol

Physical Properties
Molecular Weight: 388.512 g/mol	logS: -3.68952	SlogP: 1.89987	Reactive groups: 0

Topological Properties
Globularity: 0.0380614	Sterimol/B1: 3.02025	Sterimol/B2: 3.09842	Sterimol/B3: 5.12688
Sterimol/B4: 5.45142	Sterimol/L: 24.0845

Surface and Volume Properties
Accessible surface: 709.748	Positive charged surface: 469.638	Negative charged surface: 240.109	Volume: 381.5
Hydrophobic surface: 587.532	Hydrophilic surface: 122.216

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs03813484
PUBCHEM-ZINC06595218