MMsINC Database Search


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MMsINC code: MMs02688407

Type: Neutral
Formula: C₂₀H₂₁FN₂O

SMILES:

Fc1ccc(N2CCN(CC2)C(=O)C2CC2c2ccccc2)cc1

InChI:

InChI=1/C20H21FN2O/c21-16-6-8-17(9-7-16)22-10-12-23(13-11-22)20(24)19-14-18(19)15-4-2-1-3-5-15/h1-9,18-19H,10-14H2/t18-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.846 kcal/mol

Physical Properties
Molecular Weight: 324.399 g/mol	logS: -3.63371	SlogP: 3.278	Reactive groups: 0

Topological Properties
Globularity: 0.097061	Sterimol/B1: 2.33228	Sterimol/B2: 3.54346	Sterimol/B3: 4.43474
Sterimol/B4: 6.66927	Sterimol/L: 17.0685

Surface and Volume Properties
Accessible surface: 589.108	Positive charged surface: 351.506	Negative charged surface: 237.602	Volume: 322.5
Hydrophobic surface: 531.123	Hydrophilic surface: 57.985

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.