MMsINC Database Search


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MMsINC code: MMs00275176

Type: Ionized
Formula: C₁₆H₁₉FNO+

SMILES:

Fc1ccc(cc1)CC[NH2+]Cc1ccc(OC)cc1

InChI:

InChI=1/C16H18FNO/c1-19-16-8-4-14(5-9-16)12-18-11-10-13-2-6-15(17)7-3-13/h2-9,18H,10-12H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2692 kcal/mol

Physical Properties
Molecular Weight: 260.332 g/mol	logS: -3.27572	SlogP: 2.40677	Reactive groups: 0

Topological Properties
Globularity: 0.0308277	Sterimol/B1: 2.44367	Sterimol/B2: 3.18869	Sterimol/B3: 3.96353
Sterimol/B4: 4.60071	Sterimol/L: 18.8759

Surface and Volume Properties
Accessible surface: 542.298	Positive charged surface: 362.527	Negative charged surface: 179.771	Volume: 270.375
Hydrophobic surface: 502.77	Hydrophilic surface: 39.528

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:

MMs00275175
ASINEX-ZINC02573298