MMsINC Database Search


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MMsINC code: MMs01702147

Type: Neutral
Formula: C₂₁H₂₂FN₃O₂

SMILES:

Fc1ccccc1CNC(=O)C1=NN(CCCCC)C(=O)c2c1cccc2

InChI:

InChI=1/C21H22FN3O2/c1-2-3-8-13-25-21(27)17-11-6-5-10-16(17)19(24-25)20(26)23-14-15-9-4-7-12-18(15)22/h4-7,9-12H,2-3,8,13-14H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8271 kcal/mol

Physical Properties
Molecular Weight: 367.424 g/mol	logS: -5.88033	SlogP: 3.7586	Reactive groups: 0

Topological Properties
Globularity: 0.0831804	Sterimol/B1: 2.06443	Sterimol/B2: 3.20896	Sterimol/B3: 4.32964
Sterimol/B4: 13.0675	Sterimol/L: 13.8178

Surface and Volume Properties
Accessible surface: 660.423	Positive charged surface: 410.853	Negative charged surface: 249.57	Volume: 352.25
Hydrophobic surface: 559.17	Hydrophilic surface: 101.253

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.