MMsINC Database Search


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MMsINC code: MMs00714179

Type: Ionized
Formula: C₁₆H₂₂FN₂O₂+

SMILES:

Fc1cc(ccc1)C(=O)N1CCC([NH+]2CCOCC2)CC1

InChI:

InChI=1/C16H21FN2O2/c17-14-3-1-2-13(12-14)16(20)19-6-4-15(5-7-19)18-8-10-21-11-9-18/h1-3,12,15H,4-11H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3696 kcal/mol

Physical Properties
Molecular Weight: 293.362 g/mol	logS: -2.43736	SlogP: 0.3454	Reactive groups: 0

Topological Properties
Globularity: 0.0919886	Sterimol/B1: 2.47346	Sterimol/B2: 2.83107	Sterimol/B3: 4.89653
Sterimol/B4: 6.10064	Sterimol/L: 15.3023

Surface and Volume Properties
Accessible surface: 527.571	Positive charged surface: 384.159	Negative charged surface: 143.412	Volume: 287
Hydrophobic surface: 465.342	Hydrophilic surface: 62.229

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00714178
CHEMBRIDGE-ZINC02734491