MMsINC Database Search


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MMsINC code: MMs00367062

Type: Neutral
Formula: C₁₈H₂₃FN₂O₂

SMILES:

Fc1ccc(cc1)CCN1CC(CC1=O)C(=O)NC1CCCC1

InChI:

InChI=1/C18H23FN2O2/c19-15-7-5-13(6-8-15)9-10-21-12-14(11-17(21)22)18(23)20-16-3-1-2-4-16/h5-8,14,16H,1-4,9-12H2,(H,20,23)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.4184 kcal/mol

Physical Properties
Molecular Weight: 318.392 g/mol	logS: -2.6972	SlogP: 2.27547	Reactive groups: 0

Topological Properties
Globularity: 0.0307856	Sterimol/B1: 2.75687	Sterimol/B2: 3.28032	Sterimol/B3: 3.60918
Sterimol/B4: 6.0769	Sterimol/L: 19.3495

Surface and Volume Properties
Accessible surface: 593.424	Positive charged surface: 393.171	Negative charged surface: 200.253	Volume: 312.625
Hydrophobic surface: 523.562	Hydrophilic surface: 69.862

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.