MMsINC Database Search


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MMsINC code: MMs03415067

Type: Neutral
Formula: C₁₈H₂₂FN₃O₃

SMILES:

Fc1cc2c(N(C=C(C(O)=O)C2=O)CC)cc1N1CC(NC(C1)C)C

InChI:

InChI=1/C18H22FN3O3/c1-4-21-9-13(18(24)25)17(23)12-5-14(19)16(6-15(12)21)22-7-10(2)20-11(3)8-22/h5-6,9-11,20H,4,7-8H2,1-3H3,(H,24,25)/t10-,11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.521 kcal/mol

Physical Properties
Molecular Weight: 347.39 g/mol	logS: -3.16384	SlogP: 2.0034	Reactive groups: 1

Topological Properties
Globularity: 0.139408	Sterimol/B1: 2.41038	Sterimol/B2: 4.33671	Sterimol/B3: 5.05129
Sterimol/B4: 7.9442	Sterimol/L: 15.8896

Surface and Volume Properties
Accessible surface: 585.509	Positive charged surface: 386.755	Negative charged surface: 198.754	Volume: 322.75
Hydrophobic surface: 360.813	Hydrophilic surface: 224.696

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.