MMsINC Database Search


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MMsINC code: MMs03843193

Type: Ionized
Formula: C₂₀H₂₀FN₂O+

SMILES:

Fc1ccccc1COc1cc(ccc1)C[NH2+]Cc1cccnc1

InChI:

InChI=1/C20H19FN2O/c21-20-9-2-1-7-18(20)15-24-19-8-3-5-16(11-19)12-23-14-17-6-4-10-22-13-17/h1-11,13,23H,12,14-15H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4938 kcal/mol

Physical Properties
Molecular Weight: 323.391 g/mol	logS: -3.72401	SlogP: 3.8625	Reactive groups: 0

Topological Properties
Globularity: 0.06697	Sterimol/B1: 2.49315	Sterimol/B2: 4.31251	Sterimol/B3: 4.68409
Sterimol/B4: 6.97048	Sterimol/L: 16.9767

Surface and Volume Properties
Accessible surface: 627.327	Positive charged surface: 405.176	Negative charged surface: 222.151	Volume: 324.75
Hydrophobic surface: 572.367	Hydrophilic surface: 54.96

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

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Parent related molecule:

MMs03843192
PUBCHEM-ZINC06701484