MMsINC Database Search


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MMsINC code: MMs03510982

Type: Neutral
Formula: C₁₉H₂₁FN₂O₂

SMILES:

Fc1ccc(cc1)C(N1CCCCC1C(O)=O)c1ncc(cc1)C

InChI:

InChI=1/C19H21FN2O2/c1-13-5-10-16(21-12-13)18(14-6-8-15(20)9-7-14)22-11-3-2-4-17(22)19(23)24/h5-10,12,17-18H,2-4,11H2,1H3,(H,23,24)/t17-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.95 kcal/mol

Physical Properties
Molecular Weight: 328.387 g/mol	logS: -3.12445	SlogP: 3.65312	Reactive groups: 0

Topological Properties
Globularity: 0.416005	Sterimol/B1: 3.64672	Sterimol/B2: 4.17616	Sterimol/B3: 5.696
Sterimol/B4: 8.59667	Sterimol/L: 12.2275

Surface and Volume Properties
Accessible surface: 553.44	Positive charged surface: 350.112	Negative charged surface: 203.328	Volume: 314.25
Hydrophobic surface: 476.797	Hydrophilic surface: 76.643

Pharmacophoric Properties
Hydrogen bond donors: 2	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.