MMsINC Database Search


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MMsINC code: MMs02124391

Type: Neutral
Formula: C₁₉H₁₉FN₂O

SMILES:

Fc1c2c(ncnc2OCc2ccc(cc2)C(C)(C)C)ccc1

InChI:

InChI=1/C19H19FN2O/c1-19(2,3)14-9-7-13(8-10-14)11-23-18-17-15(20)5-4-6-16(17)21-12-22-18/h4-10,12H,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7048 kcal/mol

Physical Properties
Molecular Weight: 310.372 g/mol	logS: -6.57852	SlogP: 4.9118	Reactive groups: 0

Topological Properties
Globularity: 0.058226	Sterimol/B1: 2.89669	Sterimol/B2: 4.31139	Sterimol/B3: 4.33901
Sterimol/B4: 5.6404	Sterimol/L: 16.9319

Surface and Volume Properties
Accessible surface: 566.549	Positive charged surface: 359.316	Negative charged surface: 202.191	Volume: 304.375
Hydrophobic surface: 437.563	Hydrophilic surface: 128.986

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.