MMsINC Database Search


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MMsINC code: MMs00745479

Type: Neutral
Formula: C₁₉H₁₈FNO₂

SMILES:

Fc1ccc(OCCCCOc2c3ncccc3ccc2)cc1

InChI:

InChI=1/C19H18FNO2/c20-16-8-10-17(11-9-16)22-13-1-2-14-23-18-7-3-5-15-6-4-12-21-19(15)18/h3-12H,1-2,13-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1692 kcal/mol

Physical Properties
Molecular Weight: 311.356 g/mol	logS: -4.56704	SlogP: 4.6119	Reactive groups: 0

Topological Properties
Globularity: 0.00597477	Sterimol/B1: 2.37441	Sterimol/B2: 2.37736	Sterimol/B3: 2.56183
Sterimol/B4: 7.42408	Sterimol/L: 19.7964

Surface and Volume Properties
Accessible surface: 592.218	Positive charged surface: 366.395	Negative charged surface: 220.288	Volume: 305.125
Hydrophobic surface: 564.118	Hydrophilic surface: 28.1

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.