MMsINC Database Search


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MMsINC code: MMs02932591

Type: Neutral
Formula: C₁₉H₁₈FNO₂

SMILES:

Fc1ccccc1OCCCOc1c2nc(ccc2ccc1)C

InChI:

InChI=1/C19H18FNO2/c1-14-10-11-15-6-4-9-18(19(15)21-14)23-13-5-12-22-17-8-3-2-7-16(17)20/h2-4,6-11H,5,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9079 kcal/mol

Physical Properties
Molecular Weight: 311.356 g/mol	logS: -4.67866	SlogP: 4.53022	Reactive groups: 0

Topological Properties
Globularity: 0.00675579	Sterimol/B1: 1.969	Sterimol/B2: 2.37568	Sterimol/B3: 2.51196
Sterimol/B4: 8.58135	Sterimol/L: 18.6353

Surface and Volume Properties
Accessible surface: 594.331	Positive charged surface: 356.145	Negative charged surface: 232.595	Volume: 303.125
Hydrophobic surface: 569.801	Hydrophilic surface: 24.53

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.