MMsINC Database Search


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MMsINC code: MMs03407864

Type: Neutral
Formula: C₁₇H₂₀FN₃O₃

SMILES:

Fc1cc2c(N(C=C(C(O)=O)C2=O)C(C)C)cc1N1CCNCC1

InChI:

InChI=1/C17H20FN3O3/c1-10(2)21-9-12(17(23)24)16(22)11-7-13(18)15(8-14(11)21)20-5-3-19-4-6-20/h7-10,19H,3-6H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.262 kcal/mol

Physical Properties
Molecular Weight: 333.363 g/mol	logS: -2.83663	SlogP: 1.6149	Reactive groups: 1

Topological Properties
Globularity: 0.094718	Sterimol/B1: 2.32893	Sterimol/B2: 2.55407	Sterimol/B3: 4.90099
Sterimol/B4: 8.00002	Sterimol/L: 15.257

Surface and Volume Properties
Accessible surface: 553.804	Positive charged surface: 382.365	Negative charged surface: 171.44	Volume: 302.75
Hydrophobic surface: 342.595	Hydrophilic surface: 211.209

Pharmacophoric Properties
Hydrogen bond donors: 3	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.