MMsINC Database Search


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MMsINC code: MMs02380381

Type: Ionized
Formula: C₁₉H₂₃FN₃O+

SMILES:

Fc1ccc(cc1)C(=O)CCC[NH+]1CCN(CC1)c1ncccc1

InChI:

InChI=1/C19H22FN3O/c20-17-8-6-16(7-9-17)18(24)4-3-11-22-12-14-23(15-13-22)19-5-1-2-10-21-19/h1-2,5-10H,3-4,11-15H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0494 kcal/mol

Physical Properties
Molecular Weight: 328.411 g/mol	logS: -2.86567	SlogP: 1.5887	Reactive groups: 0

Topological Properties
Globularity: 0.0334058	Sterimol/B1: 2.25313	Sterimol/B2: 2.68955	Sterimol/B3: 4.83798
Sterimol/B4: 4.88989	Sterimol/L: 20.7906

Surface and Volume Properties
Accessible surface: 611.45	Positive charged surface: 427.044	Negative charged surface: 184.406	Volume: 330.625
Hydrophobic surface: 529.774	Hydrophilic surface: 81.676

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02380380
NCID-ZINC02596977