MMsINC Database Search


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MMsINC code: MMs03906579

Type: Neutral
Formula: C₁₉H₂₃FN₂O₄

SMILES:

Fc1cc(ccc1)-c1c(C(=O)N)c(n(CCCO)c1CCC(OC)=O)C

InChI:

InChI=1/C19H23FN2O4/c1-12-17(19(21)25)18(13-5-3-6-14(20)11-13)15(7-8-16(24)26-2)22(12)9-4-10-23/h3,5-6,11,23H,4,7-10H2,1-2H3,(H2,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9803 kcal/mol

Physical Properties
Molecular Weight: 362.401 g/mol	logS: -3.48625	SlogP: 2.45589	Reactive groups: 1

Topological Properties
Globularity: 0.122902	Sterimol/B1: 2.12058	Sterimol/B2: 3.18789	Sterimol/B3: 3.77144
Sterimol/B4: 11.1362	Sterimol/L: 14.2756

Surface and Volume Properties
Accessible surface: 622.022	Positive charged surface: 405.919	Negative charged surface: 216.103	Volume: 344.125
Hydrophobic surface: 431.399	Hydrophilic surface: 190.623

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.