MMsINC Database Search


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MMsINC code: MMs00703573

Type: Neutral
Formula: C₁₇H₁₈FNO

SMILES:

Fc1ccc(cc1)CNCc1ccccc1OCC=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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3297 kcal/mol

Physical Properties
Molecular Weight: 271.335 g/mol	logS: -3.73487	SlogP: 4.2131	Reactive groups: 0

Topological Properties
Globularity: 0.0998399	Sterimol/B1: 2.47763	Sterimol/B2: 3.08784	Sterimol/B3: 3.85453
Sterimol/B4: 9.72132	Sterimol/L: 13.6704

Surface and Volume Properties
Accessible surface: 545.35	Positive charged surface: 311.991	Negative charged surface: 233.359	Volume: 277.875
Hydrophobic surface: 463.698	Hydrophilic surface: 81.652

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs00703574
CHEMBRIDGE-ZINC02178168