MMsINC Database Search


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MMsINC code: MMs00703574

Type: Ionized
Formula: C₁₇H₁₉FNO+

SMILES:

Fc1ccc(cc1)C[NH2+]Cc1ccccc1OCC=C

InChI:

InChI=1/C17H18FNO/c1-2-11-20-17-6-4-3-5-15(17)13-19-12-14-7-9-16(18)10-8-14/h2-10,19H,1,11-13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.7879 kcal/mol

Physical Properties
Molecular Weight: 272.343 g/mol	logS: -3.71048	SlogP: 3.1869	Reactive groups: 0

Topological Properties
Globularity: 0.103946	Sterimol/B1: 2.097	Sterimol/B2: 2.71178	Sterimol/B3: 4.26546
Sterimol/B4: 8.22071	Sterimol/L: 14.4484

Surface and Volume Properties
Accessible surface: 515.188	Positive charged surface: 314.923	Negative charged surface: 200.266	Volume: 281.875
Hydrophobic surface: 445.188	Hydrophilic surface: 70

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00703573
CHEMBRIDGE-ZINC02178168