MMsINC Database Search


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MMsINC code: MMs00767629

Type: Neutral
Formula: C₁₈H₁₇FN₂O

SMILES:

Fc1ccc(cc1)C1=NN(C(=O)C)C(C1)c1ccc(cc1)C

InChI:

InChI=1/C18H17FN2O/c1-12-3-5-15(6-4-12)18-11-17(20-21(18)13(2)22)14-7-9-16(19)10-8-14/h3-10,18H,11H2,1-2H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7386 kcal/mol

Physical Properties
Molecular Weight: 296.345 g/mol	logS: -4.53798	SlogP: 3.92722	Reactive groups: 0

Topological Properties
Globularity: 0.11963	Sterimol/B1: 2.63854	Sterimol/B2: 3.1736	Sterimol/B3: 5.23723
Sterimol/B4: 7.81287	Sterimol/L: 15.6715

Surface and Volume Properties
Accessible surface: 547.352	Positive charged surface: 305.7	Negative charged surface: 241.653	Volume: 289.875
Hydrophobic surface: 504.784	Hydrophilic surface: 42.568

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.