MMsINC Database Search


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MMsINC code: MMs02911906

Type: Neutral
Formula: C₂₂H₁₉FN₂O₂

SMILES:

Fc1ccc(cc1)COc1c2c(ccc1)C(=O)N(CC2)Cc1cccnc1

InChI:

InChI=1/C22H19FN2O2/c23-18-8-6-16(7-9-18)15-27-21-5-1-4-20-19(21)10-12-25(22(20)26)14-17-3-2-11-24-13-17/h1-9,11,13H,10,12,14-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8 kcal/mol

Physical Properties
Molecular Weight: 362.404 g/mol	logS: -4.23191	SlogP: 4.53097	Reactive groups: 0

Topological Properties
Globularity: 0.0675864	Sterimol/B1: 2.50319	Sterimol/B2: 3.34376	Sterimol/B3: 4.19089
Sterimol/B4: 7.89874	Sterimol/L: 17.8524

Surface and Volume Properties
Accessible surface: 621.595	Positive charged surface: 392.999	Negative charged surface: 228.596	Volume: 345.125
Hydrophobic surface: 569.242	Hydrophilic surface: 52.353

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.