MMsINC Database Search


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MMsINC code: MMs00368330

Type: Neutral
Formula: C₁₈H₁₇FN₂O

SMILES:

Fc1cc2c([nH]cc2CCNC(=O)c2ccc(cc2)C)cc1

InChI:

InChI=1/C18H17FN2O/c1-12-2-4-13(5-3-12)18(22)20-9-8-14-11-21-17-7-6-15(19)10-16(14)17/h2-7,10-11,21H,8-9H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4565 kcal/mol

Physical Properties
Molecular Weight: 296.345 g/mol	logS: -4.41918	SlogP: 3.58789	Reactive groups: 0

Topological Properties
Globularity: 0.0498393	Sterimol/B1: 3.04338	Sterimol/B2: 4.58026	Sterimol/B3: 4.73881
Sterimol/B4: 4.91693	Sterimol/L: 17.8639

Surface and Volume Properties
Accessible surface: 555.939	Positive charged surface: 311.797	Negative charged surface: 239.868	Volume: 288.625
Hydrophobic surface: 467.681	Hydrophilic surface: 88.258

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.