MMsINC Database Search


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MMsINC code: MMs03625781

Type: Ionized
Formula: C₂₀H₂₆FN₂O₂+

SMILES:

Fc1ccccc1NC1CC[NH+](CC1)Cc1cc(OC)c(OC)cc1

InChI:

InChI=1/C20H25FN2O2/c1-24-19-8-7-15(13-20(19)25-2)14-23-11-9-16(10-12-23)22-18-6-4-3-5-17(18)21/h3-8,13,16,22H,9-12,14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3471 kcal/mol

Physical Properties
Molecular Weight: 345.438 g/mol	logS: -3.77086	SlogP: 2.7687	Reactive groups: 0

Topological Properties
Globularity: 0.115298	Sterimol/B1: 2.27922	Sterimol/B2: 4.40888	Sterimol/B3: 5.73469
Sterimol/B4: 6.64482	Sterimol/L: 17.955

Surface and Volume Properties
Accessible surface: 638.535	Positive charged surface: 482.111	Negative charged surface: 156.423	Volume: 350.875
Hydrophobic surface: 594.256	Hydrophilic surface: 44.279

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:

MMs03625780
PUBCHEM-ZINC06230852