MMsINC Database Search


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MMsINC code: MMs00588067

Type: Neutral
Formula: C₁₉H₂₁FN₂O

SMILES:

Fc1ccc(N2CCN(CC2)C(=O)CCc2ccccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.602 kcal/mol

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

Topological Properties
Globularity: 0.0640415	Sterimol/B1: 2.67639	Sterimol/B2: 3.56219	Sterimol/B3: 3.91316
Sterimol/B4: 6.24243	Sterimol/L: 17.9065

Surface and Volume Properties
Accessible surface: 574.5	Positive charged surface: 359.748	Negative charged surface: 214.752	Volume: 310.75
Hydrophobic surface: 532.007	Hydrophilic surface: 42.493

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.