MMsINC Database Search


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MMsINC code: MMs00407204

Type: Neutral
Formula: C₁₇H₁₅FN₂O

SMILES:

Fc1ccccc1-c1oc(cc1)CNCc1ccncc1

InChI:

InChI=1/C17H15FN2O/c18-16-4-2-1-3-15(16)17-6-5-14(21-17)12-20-11-13-7-9-19-10-8-13/h1-10,20H,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2556 kcal/mol

Physical Properties
Molecular Weight: 282.318 g/mol	logS: -4.07687	SlogP: 4.3033	Reactive groups: 0

Topological Properties
Globularity: 0.0909208	Sterimol/B1: 2.50786	Sterimol/B2: 3.57173	Sterimol/B3: 4.90433
Sterimol/B4: 5.69135	Sterimol/L: 16.3968

Surface and Volume Properties
Accessible surface: 544.497	Positive charged surface: 346.156	Negative charged surface: 198.341	Volume: 276
Hydrophobic surface: 492.29	Hydrophilic surface: 52.207

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00407205
ASINEX-ZINC04942856