MMsINC Database Search


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MMsINC code: MMs01041960

Type: Neutral
Formula: C₁₈H₂₁FN₂O

SMILES:

Fc1ccc(cc1)-c1[nH]c(C)c(c1)C(=O)N1CC(CCC1)C

InChI:

InChI=1/C18H21FN2O/c1-12-4-3-9-21(11-12)18(22)16-10-17(20-13(16)2)14-5-7-15(19)8-6-14/h5-8,10,12,20H,3-4,9,11H2,1-2H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8477 kcal/mol

Physical Properties
Molecular Weight: 300.377 g/mol	logS: -3.82771	SlogP: 4.00132	Reactive groups: 0

Topological Properties
Globularity: 0.0605193	Sterimol/B1: 2.15744	Sterimol/B2: 3.18366	Sterimol/B3: 3.77318
Sterimol/B4: 8.18625	Sterimol/L: 16.4151

Surface and Volume Properties
Accessible surface: 552.363	Positive charged surface: 340.566	Negative charged surface: 211.797	Volume: 297.5
Hydrophobic surface: 475.659	Hydrophilic surface: 76.704

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