MMsINC Database Search


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MMsINC code: MMs01211042

Type: Neutral
Formula: C₂₀H₂₃F₂N₃O₂

SMILES:

Fc1cccc(F)c1Cn1c(C(=O)N2CCN(CC2)C(=O)C)c(cc1C)C

InChI:

InChI=1/C20H23F2N3O2/c1-13-11-14(2)25(12-16-17(21)5-4-6-18(16)22)19(13)20(27)24-9-7-23(8-10-24)15(3)26/h4-6,11H,7-10,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8447 kcal/mol

Physical Properties
Molecular Weight: 375.419 g/mol	logS: -2.96967	SlogP: 3.00214	Reactive groups: 0

Topological Properties
Globularity: 0.17767	Sterimol/B1: 2.09463	Sterimol/B2: 3.03569	Sterimol/B3: 6.95473
Sterimol/B4: 7.46706	Sterimol/L: 16.0092

Surface and Volume Properties
Accessible surface: 583.371	Positive charged surface: 371.676	Negative charged surface: 211.695	Volume: 351.75
Hydrophobic surface: 517.259	Hydrophilic surface: 66.112

Pharmacophoric Properties
Hydrogen bond donors: 0	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.