MMsINC Database Search


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MMsINC code: MMs00808213

Type: Neutral
Formula: C₂₂H₁₇FN₂O

SMILES:

Fc1ccccc1-c1nc(Oc2cc(cc(c2)C)C)c2c(n1)cccc2

InChI:

InChI=1/C22H17FN2O/c1-14-11-15(2)13-16(12-14)26-22-18-8-4-6-10-20(18)24-21(25-22)17-7-3-5-9-19(17)23/h3-13H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.579 kcal/mol

Physical Properties
Molecular Weight: 344.389 g/mol	logS: -8.15687	SlogP: 5.84504	Reactive groups: 0

Topological Properties
Globularity: 0.0215588	Sterimol/B1: 2.11207	Sterimol/B2: 3.46558	Sterimol/B3: 5.01323
Sterimol/B4: 9.11789	Sterimol/L: 14.2604

Surface and Volume Properties
Accessible surface: 568.704	Positive charged surface: 311.608	Negative charged surface: 246.818	Volume: 329.75
Hydrophobic surface: 537.26	Hydrophilic surface: 31.444

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.