MMsINC Database Search


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MMsINC code: MMs00273250

Type: Neutral
Formula: C₁₅H₁₆FN

SMILES:

Fc1ccc(cc1)CNCCc1ccccc1

InChI:

InChI=1/C15H16FN/c16-15-8-6-14(7-9-15)12-17-11-10-13-4-2-1-3-5-13/h1-9,17H,10-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.2947 kcal/mol

Physical Properties
Molecular Weight: 229.298 g/mol	logS: -3.24973	SlogP: 3.42437	Reactive groups: 0

Topological Properties
Globularity: 0.0341043	Sterimol/B1: 2.78749	Sterimol/B2: 3.36026	Sterimol/B3: 3.62599
Sterimol/B4: 3.63391	Sterimol/L: 16.6432

Surface and Volume Properties
Accessible surface: 491.253	Positive charged surface: 283.347	Negative charged surface: 207.906	Volume: 239.875
Hydrophobic surface: 469.965	Hydrophilic surface: 21.288

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00273251
ASINEX-ZINC02492115