MMsINC Database Search


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MMsINC code: MMs03965460

Type: Ionized
Formula: C₂₀H₂₆FN₂O₂+

SMILES:

Fc1ccccc1NC1CC[NH+](CC1)Cc1cc(OC)ccc1OC

InChI:

InChI=1/C20H25FN2O2/c1-24-17-7-8-20(25-2)15(13-17)14-23-11-9-16(10-12-23)22-19-6-4-3-5-18(19)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)=63.586 kcal/mol

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

Topological Properties
Globularity: 0.0994506	Sterimol/B1: 2.39886	Sterimol/B2: 3.22959	Sterimol/B3: 5.06074
Sterimol/B4: 7.69048	Sterimol/L: 18.2472

Surface and Volume Properties
Accessible surface: 626.448	Positive charged surface: 470.64	Negative charged surface: 155.807	Volume: 351.25
Hydrophobic surface: 591.099	Hydrophilic surface: 35.349

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

search links for this molecule:

Parent related molecule:

MMs03965459
VITASM-ZINC04783980