MMsINC Database Search


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MMsINC code: MMs01744707

Type: Neutral
Formula: C₂₁H₁₅FN₂O

SMILES:

Fc1ccccc1-c1nc(Oc2ccc(cc2)C)c2c(n1)cccc2

InChI:

InChI=1/C21H15FN2O/c1-14-10-12-15(13-11-14)25-21-17-7-3-5-9-19(17)23-20(24-21)16-6-2-4-8-18(16)22/h2-13H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7262 kcal/mol

Physical Properties
Molecular Weight: 330.362 g/mol	logS: -7.68295	SlogP: 5.53662	Reactive groups: 0

Topological Properties
Globularity: 0.0574781	Sterimol/B1: 3.43485	Sterimol/B2: 3.76119	Sterimol/B3: 4.86229
Sterimol/B4: 8.29518	Sterimol/L: 15.0775

Surface and Volume Properties
Accessible surface: 574.578	Positive charged surface: 316.276	Negative charged surface: 248.221	Volume: 316.125
Hydrophobic surface: 547.58	Hydrophilic surface: 26.998

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.