MMsINC Database Search


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MMsINC code: MMs00843498

Type: Neutral
Formula: C₁₇H₂₁FN₂O₃

SMILES:

Fc1ccc(cc1)CN1C(CCC1=O)C(=O)NCC1OCCC1

InChI:

InChI=1/C17H21FN2O3/c18-13-5-3-12(4-6-13)11-20-15(7-8-16(20)21)17(22)19-10-14-2-1-9-23-14/h3-6,14-15H,1-2,7-11H2,(H,19,22)/t14-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3493 kcal/mol

Physical Properties
Molecular Weight: 320.364 g/mol	logS: -2.82012	SlogP: 1.8783	Reactive groups: 0

Topological Properties
Globularity: 0.0692924	Sterimol/B1: 3.00544	Sterimol/B2: 4.58323	Sterimol/B3: 4.94072
Sterimol/B4: 5.15124	Sterimol/L: 17.1242

Surface and Volume Properties
Accessible surface: 572.172	Positive charged surface: 381.992	Negative charged surface: 190.18	Volume: 304.75
Hydrophobic surface: 490.166	Hydrophilic surface: 82.006

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: no related molecules available.