MMsINC Database Search


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MMsINC code: MMs00990692

Type: Neutral
Formula: C₁₅H₁₅FN₂O₂

SMILES:

Fc1cc(ccc1)CNC(=O)c1noc2c1CCCC2

InChI:

InChI=1/C15H15FN2O2/c16-11-5-3-4-10(8-11)9-17-15(19)14-12-6-1-2-7-13(12)20-18-14/h3-5,8H,1-2,6-7,9H2,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.0594 kcal/mol

Physical Properties
Molecular Weight: 274.295 g/mol	logS: -3.48197	SlogP: 2.88884	Reactive groups: 0

Topological Properties
Globularity: 0.056489	Sterimol/B1: 2.44452	Sterimol/B2: 3.63302	Sterimol/B3: 3.87672
Sterimol/B4: 4.99963	Sterimol/L: 16.3631

Surface and Volume Properties
Accessible surface: 504.892	Positive charged surface: 308.783	Negative charged surface: 196.108	Volume: 253.5
Hydrophobic surface: 427.685	Hydrophilic surface: 77.207

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: no related molecules available.