MMsINC Database Search


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MMsINC code: MMs00933561

Type: Neutral
Formula: C₂₁H₂₂FN₃O₃

SMILES:

Fc1ccc(cc1)C1=NC(N(CC(=O)Nc2ccc(OCC)cc2)C1=O)(C)C

InChI:

InChI=1/C21H22FN3O3/c1-4-28-17-11-9-16(10-12-17)23-18(26)13-25-20(27)19(24-21(25,2)3)14-5-7-15(22)8-6-14/h5-12H,4,13H2,1-3H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.545 kcal/mol

Physical Properties
Molecular Weight: 383.423 g/mol	logS: -5.37936	SlogP: 3.2305	Reactive groups: 0

Topological Properties
Globularity: 0.0558214	Sterimol/B1: 3.23932	Sterimol/B2: 3.53863	Sterimol/B3: 4.7718
Sterimol/B4: 7.12898	Sterimol/L: 20.2115

Surface and Volume Properties
Accessible surface: 670.014	Positive charged surface: 407.118	Negative charged surface: 262.896	Volume: 362.625
Hydrophobic surface: 535.689	Hydrophilic surface: 134.325

Pharmacophoric Properties
Hydrogen bond donors: 1	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.