MMsINC Database Search


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MMsINC code: MMs00679051

Type: Neutral
Formula: C₂₀H₁₅FN₂O

SMILES:

Fc1ccc(cc1)CNc1cc(ccc1)-c1oc2c(n1)cccc2

InChI:

InChI=1/C20H15FN2O/c21-16-10-8-14(9-11-16)13-22-17-5-3-4-15(12-17)20-23-18-6-1-2-7-19(18)24-20/h1-12,22H,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.955 kcal/mol

Physical Properties
Molecular Weight: 318.351 g/mol	logS: -6.55989	SlogP: 5.5124	Reactive groups: 0

Topological Properties
Globularity: 0.0302925	Sterimol/B1: 3.618	Sterimol/B2: 3.62025	Sterimol/B3: 3.75157
Sterimol/B4: 6.73564	Sterimol/L: 18.6683

Surface and Volume Properties
Accessible surface: 585.071	Positive charged surface: 318.66	Negative charged surface: 266.412	Volume: 307.625
Hydrophobic surface: 527.142	Hydrophilic surface: 57.929

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1

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Ions/Tautomers related molecules: no related molecules available.