MMsINC Database Search


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MMsINC code: MMs00140867

Type: Neutral
Formula: C₁₈H₁₅F₂NO

SMILES:

Fc1ccc(F)cc1C1CC(=O)Nc2c1cc1CCCc1c2

InChI:

InChI=1/C18H15F2NO/c19-12-4-5-16(20)14(8-12)13-9-18(22)21-17-7-11-3-1-2-10(11)6-15(13)17/h4-8,13H,1-3,9H2,(H,21,22)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6099 kcal/mol

Physical Properties
Molecular Weight: 299.32 g/mol	logS: -5.2462	SlogP: 3.92754	Reactive groups: 0

Topological Properties
Globularity: 0.191816	Sterimol/B1: 2.94759	Sterimol/B2: 3.07394	Sterimol/B3: 5.42691
Sterimol/B4: 6.80341	Sterimol/L: 12.9582

Surface and Volume Properties
Accessible surface: 495.823	Positive charged surface: 281.884	Negative charged surface: 213.94	Volume: 271.25
Hydrophobic surface: 433.247	Hydrophilic surface: 62.576

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.