MMsINC Database Search


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MMsINC code: MMs00277176

Type: Neutral
Formula: C₁₆H₁₇F₂NO

SMILES:

Fc1cc(ccc1F)CNCCc1ccc(OC)cc1

InChI:

InChI=1/C16H17F2NO/c1-20-14-5-2-12(3-6-14)8-9-19-11-13-4-7-15(17)16(18)10-13/h2-7,10,19H,8-9,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1129 kcal/mol

Physical Properties
Molecular Weight: 277.314 g/mol	logS: -3.59509	SlogP: 3.57207	Reactive groups: 0

Topological Properties
Globularity: 0.0287263	Sterimol/B1: 2.61661	Sterimol/B2: 3.28905	Sterimol/B3: 3.70254
Sterimol/B4: 4.80035	Sterimol/L: 18.6706

Surface and Volume Properties
Accessible surface: 541.33	Positive charged surface: 338.412	Negative charged surface: 202.918	Volume: 269.75
Hydrophobic surface: 510.205	Hydrophilic surface: 31.125

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

MMs00277177
ASINEX-ZINC02738290