MMsINC Database Search


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MMsINC code: MMs00966629

Type: Neutral
Formula: C₂₃H₂₁FN₄O₃

SMILES:

Fc1ccc(cc1)Cn1c2c(C=NN(CC(=O)N3CCOCC3)C2=O)c2c1cccc2

InChI:

InChI=1/C23H21FN4O3/c24-17-7-5-16(6-8-17)14-27-20-4-2-1-3-18(20)19-13-25-28(23(30)22(19)27)15-21(29)26-9-11-31-12-10-26/h1-8,13H,9-12,14-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.038 kcal/mol

Physical Properties
Molecular Weight: 420.444 g/mol	logS: -4.54443	SlogP: 2.7436	Reactive groups: 0

Topological Properties
Globularity: 0.0786884	Sterimol/B1: 2.53399	Sterimol/B2: 2.59954	Sterimol/B3: 4.94625
Sterimol/B4: 9.70279	Sterimol/L: 17.0783

Surface and Volume Properties
Accessible surface: 659.694	Positive charged surface: 423.504	Negative charged surface: 230.347	Volume: 383.75
Hydrophobic surface: 550.625	Hydrophilic surface: 109.069

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.