MMsINC Database Search


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MMsINC code: MMs01443905

Type: Neutral
Formula: C₁₃H₁₇FN₂O₂

SMILES:

Fc1ccc(cc1)CNC(=O)CN1CCOCC1

InChI:

InChI=1/C13H17FN2O2/c14-12-3-1-11(2-4-12)9-15-13(17)10-16-5-7-18-8-6-16/h1-4H,5-10H2,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3481 kcal/mol

Physical Properties
Molecular Weight: 252.289 g/mol	logS: -2.01536	SlogP: 1.0405	Reactive groups: 0

Topological Properties
Globularity: 0.0567001	Sterimol/B1: 2.70429	Sterimol/B2: 2.78176	Sterimol/B3: 3.99073
Sterimol/B4: 4.83913	Sterimol/L: 15.9612

Surface and Volume Properties
Accessible surface: 489.021	Positive charged surface: 351.63	Negative charged surface: 137.391	Volume: 238.375
Hydrophobic surface: 427.207	Hydrophilic surface: 61.814

Pharmacophoric Properties
Hydrogen bond donors: 1	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.