MMsINC Database Search


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MMsINC code: MMs00782862

Type: Neutral
Formula: C₁₉H₂₃FN₂O

SMILES:

Fc1ccccc1CN1CCC(Nc2ccccc2OC)CC1

InChI:

InChI=1/C19H23FN2O/c1-23-19-9-5-4-8-18(19)21-16-10-12-22(13-11-16)14-15-6-2-3-7-17(15)20/h2-9,16,21H,10-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3151 kcal/mol

Physical Properties
Molecular Weight: 314.404 g/mol	logS: -3.74487	SlogP: 4.1772	Reactive groups: 0

Topological Properties
Globularity: 0.108334	Sterimol/B1: 2.53807	Sterimol/B2: 2.96604	Sterimol/B3: 5.64639
Sterimol/B4: 6.74065	Sterimol/L: 16.1764

Surface and Volume Properties
Accessible surface: 580.657	Positive charged surface: 408.329	Negative charged surface: 172.328	Volume: 315.875
Hydrophobic surface: 556.932	Hydrophilic surface: 23.725

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00782863
CHEMBRIDGE-ZINC04747566