MMsINC Database Search


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MMsINC code: MMs00645183

Type: Neutral
Formula: C₁₉H₂₁FN₂O

SMILES:

Fc1ccccc1N1CCN(CC1)C(=O)CCc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.623 kcal/mol

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

Topological Properties
Globularity: 0.0670667	Sterimol/B1: 2.96011	Sterimol/B2: 2.97176	Sterimol/B3: 4.05023
Sterimol/B4: 6.01235	Sterimol/L: 17.649

Surface and Volume Properties
Accessible surface: 579.618	Positive charged surface: 367.633	Negative charged surface: 211.984	Volume: 311.375
Hydrophobic surface: 538.386	Hydrophilic surface: 41.232

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.