MMsINC Database Search


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MMsINC code: MMs02628467

Type: Neutral
Formula: C₁₈H₁₅FN₂O

SMILES:

Fc1ccccc1CCNC(=O)c1nc2c(cc1)cccc2

InChI:

InChI=1/C18H15FN2O/c19-15-7-3-1-5-13(15)11-12-20-18(22)17-10-9-14-6-2-4-8-16(14)21-17/h1-10H,11-12H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8708 kcal/mol

Physical Properties
Molecular Weight: 294.329 g/mol	logS: -4.39682	SlogP: 3.34637	Reactive groups: 0

Topological Properties
Globularity: 0.035307	Sterimol/B1: 3.53646	Sterimol/B2: 3.62837	Sterimol/B3: 3.74475
Sterimol/B4: 5.64953	Sterimol/L: 18.2775

Surface and Volume Properties
Accessible surface: 549.936	Positive charged surface: 298.001	Negative charged surface: 246.399	Volume: 283.375
Hydrophobic surface: 482.847	Hydrophilic surface: 67.089

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: no related molecules available.