MMsINC Database Search


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MMsINC code: MMs00978921

Type: Neutral
Formula: C₁₈H₁₇FN₂O

SMILES:

Fc1ccc(N2C(N3C(CCC3)C2=O)c2ccccc2)cc1

InChI:

InChI=1/C18H17FN2O/c19-14-8-10-15(11-9-14)21-17(13-5-2-1-3-6-13)20-12-4-7-16(20)18(21)22/h1-3,5-6,8-11,16-17H,4,7,12H2/t16-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6875 kcal/mol

Physical Properties
Molecular Weight: 296.345 g/mol	logS: -4.0237	SlogP: 3.431	Reactive groups: 0

Topological Properties
Globularity: 0.190966	Sterimol/B1: 2.49875	Sterimol/B2: 3.13988	Sterimol/B3: 4.1557
Sterimol/B4: 8.91396	Sterimol/L: 12.6418

Surface and Volume Properties
Accessible surface: 502.974	Positive charged surface: 289.854	Negative charged surface: 213.121	Volume: 282.375
Hydrophobic surface: 476.253	Hydrophilic surface: 26.721

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.