MMsINC Database Search


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MMsINC code: MMs00530264

Type: Neutral
Formula: C₂₈H₂₁FN₂O

SMILES:

Fc1ccccc1COc1ccc(cc1)-c1[nH]c(c(n1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C28H21FN2O/c29-25-14-8-7-13-23(25)19-32-24-17-15-22(16-18-24)28-30-26(20-9-3-1-4-10-20)27(31-28)21-11-5-2-6-12-21/h1-18H,19H2,(H,30,31)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.95 kcal/mol

Physical Properties
Molecular Weight: 420.487 g/mol	logS: -9.57838	SlogP: 7.3952	Reactive groups: 0

Topological Properties
Globularity: 0.0119092	Sterimol/B1: 2.68839	Sterimol/B2: 2.87673	Sterimol/B3: 3.24095
Sterimol/B4: 9.36242	Sterimol/L: 21.0799

Surface and Volume Properties
Accessible surface: 726.336	Positive charged surface: 396.855	Negative charged surface: 329.481	Volume: 411.875
Hydrophobic surface: 701.117	Hydrophilic surface: 25.219

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 0

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Ions/Tautomers related molecules: no related molecules available.