MMsINC Database Search


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MMsINC code: MMs00059930

Type: Neutral
Formula: C₁₈H₁₉FN₂O

SMILES:

Fc1ccccc1C(=O)N1CCN(CC1)Cc1ccccc1

InChI:

InChI=1/C18H19FN2O/c19-17-9-5-4-8-16(17)18(22)21-12-10-20(11-13-21)14-15-6-2-1-3-7-15/h1-9H,10-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6945 kcal/mol

Physical Properties
Molecular Weight: 298.361 g/mol	logS: -3.53463	SlogP: 3.0501	Reactive groups: 0

Topological Properties
Globularity: 0.0675104	Sterimol/B1: 3.09368	Sterimol/B2: 3.91572	Sterimol/B3: 4.04842
Sterimol/B4: 4.1049	Sterimol/L: 16.8381

Surface and Volume Properties
Accessible surface: 539.771	Positive charged surface: 338.85	Negative charged surface: 200.92	Volume: 294.25
Hydrophobic surface: 502.743	Hydrophilic surface: 37.028

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs00059931
ASINEX-ZINC00029736