MMsINC Database Search


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MMsINC code: MMs00624812

Type: Neutral
Formula: C₁₉H₂₁FN₂O

SMILES:

Fc1ccccc1N1CCN(CC1)C(=O)Cc1ccc(cc1)C

InChI:

InChI=1/C19H21FN2O/c1-15-6-8-16(9-7-15)14-19(23)22-12-10-21(11-13-22)18-5-3-2-4-17(18)20/h2-9H,10-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.016 kcal/mol

Physical Properties
Molecular Weight: 312.388 g/mol	logS: -4.12598	SlogP: 3.02539	Reactive groups: 0

Topological Properties
Globularity: 0.0475659	Sterimol/B1: 3.46879	Sterimol/B2: 3.68304	Sterimol/B3: 3.82918
Sterimol/B4: 4.63183	Sterimol/L: 18.5343

Surface and Volume Properties
Accessible surface: 577.292	Positive charged surface: 371.098	Negative charged surface: 206.195	Volume: 311.75
Hydrophobic surface: 543.045	Hydrophilic surface: 34.247

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: no related molecules available.