MMsINC Database Search


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MMsINC code: MMs00098299

Type: Neutral
Formula: C₁₇H₁₇FN₂O

SMILES:

Fc1cc2CCC(N(c2cc1)C(=O)Nc1ccccc1)C

InChI:

InChI=1/C17H17FN2O/c1-12-7-8-13-11-14(18)9-10-16(13)20(12)17(21)19-15-5-3-2-4-6-15/h2-6,9-12H,7-8H2,1H3,(H,19,21)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.07 kcal/mol

Physical Properties
Molecular Weight: 284.334 g/mol	logS: -4.15389	SlogP: 4.19887	Reactive groups: 0

Topological Properties
Globularity: 0.0718199	Sterimol/B1: 2.33584	Sterimol/B2: 3.17858	Sterimol/B3: 3.2526
Sterimol/B4: 8.88473	Sterimol/L: 13.9348

Surface and Volume Properties
Accessible surface: 503.375	Positive charged surface: 297.884	Negative charged surface: 205.491	Volume: 271.25
Hydrophobic surface: 467.524	Hydrophilic surface: 35.851

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.