MMsINC Database Search


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MMsINC code: MMs02585890

Type: Neutral
Formula: C₁₄H₁₉FN₂O₂

SMILES:

Fc1ccccc1NC(=O)CN1CC(OC(C1)C)C

InChI:

InChI=1/C14H19FN2O2/c1-10-7-17(8-11(2)19-10)9-14(18)16-13-6-4-3-5-12(13)15/h3-6,10-11H,7-9H2,1-2H3,(H,16,18)/t10-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2116 kcal/mol

Physical Properties
Molecular Weight: 266.316 g/mol	logS: -2.72574	SlogP: 1.8734	Reactive groups: 0

Topological Properties
Globularity: 0.0569303	Sterimol/B1: 2.4267	Sterimol/B2: 3.06925	Sterimol/B3: 4.1949
Sterimol/B4: 5.35534	Sterimol/L: 15.6327

Surface and Volume Properties
Accessible surface: 500.254	Positive charged surface: 343.546	Negative charged surface: 156.709	Volume: 255.125
Hydrophobic surface: 417.142	Hydrophilic surface: 83.112

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs02585891
OTAVA-ZINC04747754