MMsINC Database Search


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MMsINC code: MMs00308700

Type: Ionized
Formula: C₁₉H₂₀FN₂O+

SMILES:

Fc1ccc(cc1)C[NH2+]CC1=Cc2cc(C)c(cc2NC1=O)C

InChI:

InChI=1/C19H19FN2O/c1-12-7-15-9-16(19(23)22-18(15)8-13(12)2)11-21-10-14-3-5-17(20)6-4-14/h3-9,21H,10-11H2,1-2H3,(H,22,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.8928 kcal/mol

Physical Properties
Molecular Weight: 311.38 g/mol	logS: -4.97805	SlogP: 2.80804	Reactive groups: 0

Topological Properties
Globularity: 0.0468339	Sterimol/B1: 2.63602	Sterimol/B2: 3.42963	Sterimol/B3: 4.27359
Sterimol/B4: 5.5152	Sterimol/L: 17.5985

Surface and Volume Properties
Accessible surface: 577.781	Positive charged surface: 355.355	Negative charged surface: 222.426	Volume: 309.75
Hydrophobic surface: 497.274	Hydrophilic surface: 80.507

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

MMs00308699
ASINEX-ZINC04132777