MMsINC Database Search


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MMsINC code: MMs03457371

Type: Neutral
Formula: C₁₇H₂₀FN₃O₃

SMILES:

Fc1cc2c(N(C=C(C(O)=O)C2=O)C2CC2)cc1NCC(N)(C)C

InChI:

InChI=1/C17H20FN3O3/c1-17(2,19)8-20-13-6-14-10(5-12(13)18)15(22)11(16(23)24)7-21(14)9-3-4-9/h5-7,9,20H,3-4,8,19H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2136 kcal/mol

Physical Properties
Molecular Weight: 333.363 g/mol	logS: -3.03364	SlogP: 2.1085	Reactive groups: 1

Topological Properties
Globularity: 0.0439969	Sterimol/B1: 3.28772	Sterimol/B2: 3.67622	Sterimol/B3: 4.04924
Sterimol/B4: 6.74838	Sterimol/L: 16.0416

Surface and Volume Properties
Accessible surface: 571.46	Positive charged surface: 349.677	Negative charged surface: 221.783	Volume: 308
Hydrophobic surface: 307.038	Hydrophilic surface: 264.422

Pharmacophoric Properties
Hydrogen bond donors: 4	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.