MMsINC Database Search


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MMsINC code: MMs00805139

Type: Neutral
Formula: C₁₉H₂₁FN₂O

SMILES:

Fc1ccccc1CCC(=O)N1CCN(CC1)c1ccccc1

InChI:

InChI=1/C19H21FN2O/c20-18-9-5-4-6-16(18)10-11-19(23)22-14-12-21(13-15-22)17-7-2-1-3-8-17/h1-9H,10-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.248 kcal/mol

Physical Properties
Molecular Weight: 312.388 g/mol	logS: -3.53398	SlogP: 3.10707	Reactive groups: 0

Topological Properties
Globularity: 0.0602551	Sterimol/B1: 2.88686	Sterimol/B2: 3.19479	Sterimol/B3: 4.2567
Sterimol/B4: 6.00459	Sterimol/L: 17.666

Surface and Volume Properties
Accessible surface: 573.161	Positive charged surface: 356.877	Negative charged surface: 216.284	Volume: 309.75
Hydrophobic surface: 531.494	Hydrophilic surface: 41.667

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.