MMsINC Database Search


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MMsINC code: MMs01730029

Type: Tautomer
Formula: C₂₁H₁₉FN₃+

SMILES:

Fc1ccc(NCc2[nH+]c3c(n2Cc2ccccc2)cccc3)cc1

InChI:

InChI=1/C21H18FN3/c22-17-10-12-18(13-11-17)23-14-21-24-19-8-4-5-9-20(19)25(21)15-16-6-2-1-3-7-16/h1-13,23H,14-15H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9076 kcal/mol

Physical Properties
Molecular Weight: 332.402 g/mol	logS: -5.13326	SlogP: 4.7877	Reactive groups: 0

Topological Properties
Globularity: 0.112221	Sterimol/B1: 2.16728	Sterimol/B2: 2.84135	Sterimol/B3: 4.58972
Sterimol/B4: 7.80228	Sterimol/L: 16.1847

Surface and Volume Properties
Accessible surface: 558.575	Positive charged surface: 340.253	Negative charged surface: 218.321	Volume: 333.75
Hydrophobic surface: 501.138	Hydrophilic surface: 57.437

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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:

MMs01730028
IBS-ZINC00103918