MMsINC Database Search


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MMsINC code: MMs00825080

Type: Neutral
Formula: C₁₆H₁₈FNO₂

SMILES:

Fc1cc(ccc1)CNCc1ccc(OC)cc1OC

InChI:

InChI=1/C16H18FNO2/c1-19-15-7-6-13(16(9-15)20-2)11-18-10-12-4-3-5-14(17)8-12/h3-9,18H,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1126 kcal/mol

Physical Properties
Molecular Weight: 275.323 g/mol	logS: -3.28902	SlogP: 3.6655	Reactive groups: 0

Topological Properties
Globularity: 0.10106	Sterimol/B1: 2.5567	Sterimol/B2: 2.66668	Sterimol/B3: 4.9814
Sterimol/B4: 7.03834	Sterimol/L: 15.8454

Surface and Volume Properties
Accessible surface: 543.132	Positive charged surface: 375.7	Negative charged surface: 167.431	Volume: 271.125
Hydrophobic surface: 508.42	Hydrophilic surface: 34.712

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs00825081
CHEMBRIDGE-ZINC05005519