MMsINC Database Search


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MMsINC code: MMs00737345

Type: Neutral
Formula: C₁₇H₂₀FNO

SMILES:

Fc1cc(NCc2ccc(OCCCC)cc2)ccc1

InChI:

InChI=1/C17H20FNO/c1-2-3-11-20-17-9-7-14(8-10-17)13-19-16-6-4-5-15(18)12-16/h4-10,12,19H,2-3,11,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.232 kcal/mol

Physical Properties
Molecular Weight: 273.351 g/mol	logS: -4.3388	SlogP: 4.8831	Reactive groups: 0

Topological Properties
Globularity: 0.0376002	Sterimol/B1: 3.14421	Sterimol/B2: 3.17052	Sterimol/B3: 3.5209
Sterimol/B4: 4.37733	Sterimol/L: 19.5876

Surface and Volume Properties
Accessible surface: 564.327	Positive charged surface: 356.383	Negative charged surface: 207.944	Volume: 281.25
Hydrophobic surface: 516.396	Hydrophilic surface: 47.931

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: no related molecules available.